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)	1.54	3.9	-4.44	0	1	0	13	107.156	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	4.16	-27.26	1	1	1	14	108.164	0	↓ MOL2 SDF SMILES Flexibase

Note Type	Comments	Provided By
Mp [°C]	17	Acros Organics
Melting_Point	17?	Alfa-Aesar
Melting_Point	17°	Alfa-Aesar
Boiling_Point	160-161?	Alfa-Aesar
Boiling_Point	160-161°	Alfa-Aesar
BP [°C]	161	Acros Organics
PUBCHEM_PATENT_ID	EP0192210A2; US4861769	IBM Patent Data
H phrase	H332: Harmful if inhaled	Acros Organics
H phrase	H332: Harmful if inhaled; H335: May cause respiratory irritation; H312: Harmful in contact with skin; H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H226: Flammable liquid and vapor	Acros Organics
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection	Acros Organics
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p	Acros Organics
R phrase	R10: Flammable.	Acros Organics
R phrase	R10: Flammable.; R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
S phrase	S16: Keep away from sources of ignition - No smoking.	Acros Organics
S phrase	S16: Keep away from sources of ignition - No smoking.; 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	XN: Harmful	Acros Organics