Molecule

ID:57798

General Information
Structure
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
InChIKey
QMNUDYFKZYBWQX-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1cccc2
Isomeric Smiles
c12c(=O)[nH]cnc1cccc2
Calculated Properties
JChem
Acid pKa
10.220003
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7207639
LogD (pH = 7.4)
0.7242346
Log P
0.7247418
Molar Refractivity
42.8994
Polarizability
14.984944
Polar Surface Area
41.46
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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