Molecule

ID:101667

General Information

Structure

MolImage

Molecular Formula

C₇H₄ClNO

Molecular Mass

153.56576

Exact Mass

152.99814143

Charge

0

InChI

InChI=1S/C7H4ClNO/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H

InChIKey

QAZAWPCTVDEZCT-UHFFFAOYSA-N

Canonic Smiles

N#Cc1c(O)cccc1Cl

Isomeric Smiles

c1(C#N)c(Cl)cccc1O

Calculated Properties

JChem

Acid pKa

7.486751

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.125401

LogD (pH = 7.4)

1.8727151

Log P

2.1298213

Molar Refractivity

38.5653

Polarizability

14.679945

Polar Surface Area

44.02

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity