3-Nitrophthalic acid

Cat. No.: PI603112

Product Details Other Identifiers Computed Properties

CAS	603-11-2
Purity	98%
Molecular Formula	C8H5NO6
Molecular Weight	211.13
Molar Refractivity	49.18

Pubchem ID	69043
InChI Key	KFIRODWJCYBBHY-UHFFFAOYSA-N
MDL Number	MFCD00007138

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	3
Topological Polar Surface Area	120.42 Å²
Heavy Atom Count	15
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.0
Log Po/w (iLOGP)	-0.09
Log Po/w (XLOGP3)	0.75
Log Po/w (WLOGP)	0.99
Log Po/w (MLOGP)	0.23
Log Po/w (SILICOS-IT)	-1.47
Consensus Log Po/w	0.08
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.06 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.56
PAINS	0.0 alert
Brenk	2.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.06

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