Molecule

ID:23849

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-5-6-3-8-7(10-4-6)1-2-9-8/h1-5,9H
InChIKey
HRLUESWIQOAEBQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc2c(c1)[nH]cc2
Isomeric Smiles
c1(cnc2c(c1)[nH]cc2)C=O
Calculated Properties
JChem
Acid pKa
14.12187
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9475531
LogD (pH = 7.4)
0.9526229
Log P
0.95268804
Molar Refractivity
41.1996
Polarizability
16.555658
Polar Surface Area
45.75
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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