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)	-5.17	-15.38	-296.29	17	14	4	258	500.59	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.17	-16.13	-91.55	15	14	2	255	498.574	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.17	-16.86	-52.01	14	14	1	250	497.566	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.17	-17.39	-51.49	14	14	1	250	497.566	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.17	-17.75	-8.73	13	14	0	248	496.558	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.17	-15.76	-198.58	16	14	3	256	499.582	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.17	-15.27	-177.75	16	14	3	256	499.582	6	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
PUBCHEM_PATENT_ID	EP0194626A2; EP0213894A2; EP0232544A2; EP0255694A1; EP0260148A2; EP0271003A2; EP0272928A2; EP0272928B1; EP0277313A1; EP0277313B1; EP0278776A2; EP0278776B1; EP0303028A1; EP0306968A2; EP0306968B1; EP0307247A2; EP0307247B1; EP0307248A2; EP0307248B1; EP030871	IBM Patent Data
H phrase	H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled	Acros Organics
H phrase	H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H317: May cause an allergic skin reaction; H360FD: May damage fertility. May damage the unborn child	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; P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for breathing; P342 + P311: If experiencing respiratory symptoms: Call a POISON CENTE	Acros Organics
R phrase	R60: May impair fertility.	Acros Organics
R phrase	R60: May impair fertility.; R61: May cause harm to the unborn child.; R42/43: May cause sensitisation by inhalation and skin contact.	Acros Organics
S phrase	S53: Avoid exposure - obtain special instructions before use.	Acros Organics
S phrase	S53: Avoid exposure - obtain special instructions before use.; 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.; S45: In case	Acros Organics
Hazard	T: Toxic	Acros Organics