4-Chloro-3-nitroquinoline

Name: 4-Chloro-3-nitroquinoline
SKU: PI39061977
Rating: 5 (1 reviews)

Cat. No.: PI39061977

Product Details Other Identifiers Computed Properties

CAS	39061-97-7
Purity	97%
Molecular Formula	C9H5ClN2O2
Molecular Weight	208.60
Molar Refractivity	55.58

Pubchem ID	11275808
InChI Key	ZRFUZDDJSQVQBY-UHFFFAOYSA-N
MDL Number	MFCD07369246

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	1
Topological Polar Surface Area	58.71 Å²
Heavy Atom Count	14
Aromatic Heavy Atoms Number	10
Fraction Csp3	0.0
Log Po/w (iLOGP)	1.5
Log Po/w (XLOGP3)	2.65
Log Po/w (WLOGP)	2.8
Log Po/w (MLOGP)	1.23
Log Po/w (SILICOS-IT)	0.86
Consensus Log Po/w	1.81
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.69 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	2.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.88

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