Molecule

ID:117896

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO
Molecular Mass
167.59234
Exact Mass
167.0137915
Charge
0
InChI
InChI=1S/C8H6ClNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey
OAXSVEFCBLZGCA-UHFFFAOYSA-N
Canonic Smiles
O=C=NCc1ccc(cc1)Cl
Isomeric Smiles
C(=NCc1ccc(Cl)cc1)=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2858982
LogD (pH = 7.4)
2.2858982
Log P
2.2858982
Molar Refractivity
42.7556
Polarizability
16.385197
Polar Surface Area
29.43
Rotatable Bonds
2
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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