3,4-Dihydroxy-5-nitrobenzaldehdye

Cat. No.: PI116313850

Product Details Other Identifiers Computed Properties

CAS	116313-85-0
Purity	97%
Molecular Formula	C7H5NO5
Linear Formula	C6H2CHONO2OHOH
Molecular Weight	183.12
Molar Refractivity	44.7

Pubchem ID	5748957
InChI Key	BBFJODMCHICIAA-UHFFFAOYSA-N
MDL Number	MFCD00871897

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	2
Topological Polar Surface Area	103.35 Å²
Heavy Atom Count	13
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.0
Log Po/w (iLOGP)	0.02
Log Po/w (XLOGP3)	1.05
Log Po/w (WLOGP)	0.82
Log Po/w (MLOGP)	-0.85
Log Po/w (SILICOS-IT)	-1.09
Consensus Log Po/w	-0.01
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.67 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	1.0 alert
Brenk	4.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.91

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