2,3,4-Trifluoro-5-nitrobenzoic acid

Cat. No.: PI197520711

Product Details Other Identifiers Computed Properties

CAS	197520-71-1
Purity	97%
Molecular Formula	C7H2F3NO4
Molecular Weight	221.09
Molar Refractivity	42.1

Pubchem ID	15871241
InChI Key	BCMIOBTWFPSPJJ-UHFFFAOYSA-N
MDL Number	MFCD09753762

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	7.0
Rotatable Bond Count	2
Topological Polar Surface Area	83.12 Å²
Heavy Atom Count	15
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.0
Log Po/w (iLOGP)	0.44
Log Po/w (XLOGP3)	1.58
Log Po/w (WLOGP)	2.97
Log Po/w (MLOGP)	1.8
Log Po/w (SILICOS-IT)	0.45
Consensus Log Po/w	1.45
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.53 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	3.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.04

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