Molecule

ID:23831

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-6(12)8-4-7-2-3-10-9(7)11-5-8/h2-5H,1H3,(H,10,11)
InChIKey
NKVUYPVQGPCIJO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc2cc[nH]c2nc1
Isomeric Smiles
c1(cnc2c(c1)cc[nH]2)C(=O)C
Calculated Properties
JChem
Acid pKa
14.689608
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7777237
LogD (pH = 7.4)
0.77942324
Log P
0.77944493
Molar Refractivity
45.343
Polarizability
17.713573
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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