Molecule

ID:90518

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO
Molecular Mass
167.59234
Exact Mass
167.0137915
Charge
0
InChI
InChI=1S/C8H6ClNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKey
YUGDKEWUYZXXRU-UHFFFAOYSA-N
Canonic Smiles
N#CCOc1ccc(cc1)Cl
Isomeric Smiles
O(c1ccc(cc1)Cl)CC#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9555514
LogD (pH = 7.4)
1.9555514
Log P
1.9555514
Molar Refractivity
42.3899
Polarizability
16.409462
Polar Surface Area
33.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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