Molecule

ID:6959

General Information
Structure
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c1-5-2-3-6(4-8)7(10)9-5/h2-3H,1H3,(H,9,10)
InChIKey
FIMGYEKEYXUTGD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(=O)[nH]1)C#N
Isomeric Smiles
O=c1c(C#N)ccc([nH]1)C
Calculated Properties
JChem
Acid pKa
7.6876187
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.028304297
LogD (pH = 7.4)
-0.124997385
Log P
0.030793233
Molar Refractivity
38.918
Polarizability
13.478181
Polar Surface Area
52.89
Rotatable Bonds
0
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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