Molecule

ID:70862

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClNO
Molecular Mass
165.57646
Exact Mass
164.99814143
Charge
0
InChI
InChI=1S/C8H4ClNO/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3,5H
InChIKey
MVYGQIWGZGMFAU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1Cl)C#N
Isomeric Smiles
C(=O)c1c(c(ccc1)C#N)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.145889
LogD (pH = 7.4)
2.145889
Log P
2.145889
Molar Refractivity
43.1684
Polarizability
15.974637
Polar Surface Area
40.86
Rotatable Bonds
1
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
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