Molecule

ID:69008

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
InChIKey
SVASVGVAQIVSEZ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc2c1cc[nH]c2=O
Isomeric Smiles
c1(=O)[nH]ccc2c(cccc12)N
Calculated Properties
JChem
Acid pKa
12.738567
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.4940725
LogD (pH = 7.4)
0.4952865
Log P
0.49530378
Molar Refractivity
48.1362
Polarizability
17.08364
Polar Surface Area
55.12
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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