Molecule

ID:70228

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O
Molecular Mass
132.11946
Exact Mass
132.03236276
Charge
0
InChI
InChI=1S/C7H4N2O/c8-3-7-2-1-6(5-10)4-9-7/h1-2,4-5H
InChIKey
ZYOAZOZQOTWMEE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(nc1)C#N
Isomeric Smiles
c1(ccc(cn1)C=O)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7100215
LogD (pH = 7.4)
0.7100222
Log P
0.7100223
Molar Refractivity
35.8347
Polarizability
13.17419
Polar Surface Area
53.75
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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