Molecule

ID:69400

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO
Molecular Mass
131.1314
Exact Mass
131.03711379
Charge
0
InChI
InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H
InChIKey
HGZJJKZPPMFIBU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)C#N
Isomeric Smiles
C(=O)c1cc(ccc1)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5418444
LogD (pH = 7.4)
1.5418444
Log P
1.5418444
Molar Refractivity
38.3636
Polarizability
14.048954
Polar Surface Area
40.86
Rotatable Bonds
1
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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