Molecule

ID:65020

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,10H2,(H,11,12)
InChIKey
IZATWLMRJBAQAH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)cc[nH]c2=O
Isomeric Smiles
c1c(cc2c(c1)c(=O)[nH]cc2)N
Calculated Properties
JChem
Acid pKa
12.935717
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.49331993
LogD (pH = 7.4)
0.4952776
Log P
0.49530378
Molar Refractivity
48.1362
Polarizability
17.082512
Polar Surface Area
55.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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