Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.12	1.33	-40.68	0	2	-1	40	91.111	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	1.87	-111.91	0	2	-2	40	90.103	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Melting_Point	12?	Alfa-Aesar
Melting_Point	12°	Alfa-Aesar
Mp [°C]	16	Acros Organics
BP [°C]	220	Acros Organics
Boiling_Point	220?	Alfa-Aesar
Boiling_Point	220°	Alfa-Aesar
Mp [°C]	270 - 280	Acros Organics
Melting_Point	280-290? dec.	Alfa-Aesar
Melting_Point	280-290° dec.	Alfa-Aesar
Purity	97	Fluorochem
Purity	99%	Fluorochem
Melting_Point	ca 305?	Alfa-Aesar
Melting_Point	ca 305°	Alfa-Aesar
UniProt Database Links	CYSK_ECOLI; GTPB2_MOUSE; LAC1_GALSP	ChEBI
therap	dipilatory, irritant	MicroSource Spectrum
Patent Database Links	EP1041070; EP1361223; EP1500386; EP1559431; EP1630164; EP1640008; EP1655056; EP1671636; EP1772151; EP1806123; EP1806163; EP1880706; EP1880708; EP1880710; EP1913959; EP1950205; GB2278056; US2003149097; US2005028300; US2005137249; US2005165002; US2006280746	ChEBI
H phrase	H302: Harmful if swallowed	Acros Organics
H phrase	H302: Harmful if swallowed; H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation	Acros Organics
H phrase	H314: Causes severe skin burns and eye damage	Acros Organics
H phrase	H314: Causes severe skin burns and eye damage; H301: Toxic if swallowed; H311: Toxic in contact with skin; H331: Toxic if inhaled	Acros Organics
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray	Acros Organics
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye	Acros Organics
P phrase	P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician	Acros Organics
P phrase	P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P301 + P330 + P331: IF SW	Acros Organics
R phrase	R22: Harmful if swallowed.	Acros Organics
R phrase	R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
R phrase	R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.	Acros Organics
R phrase	R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R34: Causes burns.	Acros Organics
S phrase	S25: Avoid contact with eyes.	Acros Organics
S phrase	S25: Avoid contact with eyes.; S27: Take off immediately all contaminated clothing.; S28C: After contact with skin, wash immediately with a Sodium borate solution.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.	Acros Organics
Hazard	T: Toxic	Acros Organics
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q79MP6-1-B	Beta-lactamase (cluster #1 Of 2), Bacterial	Bacteria	180	1.89	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q79MP6_PSEAI	Q79MP6	Beta-lactamase, Pseai	180	1.89	Binding ≤ 1μM
Q79MP6_PSEAI	Q79MP6	Beta-lactamase, Pseai	180	1.89	Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.

Synonyms (46)
Vendors (36)
Annotations (16)
Representations (2)
Notes (34)
Targets (2)
Clustered (1)
Reactome (0)
Rings (0)
Analogs (0)