Molecule

ID:32189

General Information
Structure
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c12-11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10,12H/b11-6+
InChIKey
BWEFEUTYNRSOKX-IZZDOVSWSA-N
Canonic Smiles
O/N=C/c1c[nH]c2c1cccc2
Isomeric Smiles
c1(c[nH]c2c1cccc2)/C=N/O
Calculated Properties
JChem
Acid pKa
10.847014
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7930063
LogD (pH = 7.4)
1.7938228
Log P
1.7939899
Molar Refractivity
47.5502
Polarizability
18.807108
Polar Surface Area
48.38
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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