2-Methyl-3-nitrobenzoic acid

Cat. No.: PI1975504

Product Details Other Identifiers Computed Properties

CAS	1975-50-4
Purity	98%
Molecular Formula	C8H7NO4
Molecular Weight	181.15
Molar Refractivity	47.19

Pubchem ID	16096
InChI Key	YPQAFWHSMWWPLX-UHFFFAOYSA-N
MDL Number	MFCD00007160

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	4.0
Rotatable Bond Count	2
Topological Polar Surface Area	83.12 Å²
Heavy Atom Count	13
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.12
Log Po/w (iLOGP)	0.94
Log Po/w (XLOGP3)	1.64
Log Po/w (WLOGP)	2.12
Log Po/w (MLOGP)	0.76
Log Po/w (SILICOS-IT)	-0.07
Consensus Log Po/w	1.08
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.24 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.56
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.38

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