Molecule

ID:37490

General Information
Structure
Molecular Formula
C₉H₆N₂O
Molecular Mass
158.15674
Exact Mass
158.04801282
Charge
0
InChI
InChI=1S/C9H6N2O/c12-6-11-9-5-10-8-4-2-1-3-7(8)9/h1-5,10H
InChIKey
MOQVAFASDJTQQU-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1c[nH]c2c1cccc2
Isomeric Smiles
c1c(c2c([nH]1)cccc2)N=C=O
Calculated Properties
JChem
Acid pKa
13.404235
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9815634
LogD (pH = 7.4)
1.9815631
Log P
1.9815634
Molar Refractivity
46.2165
Polarizability
17.852877
Polar Surface Area
45.22
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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