Molecule

ID:40775

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-6,10H,1H3,(H,11,12)
InChIKey
BEAJCHFCYQOFGS-UHFFFAOYSA-N
Canonic Smiles
CC1Nc2ccccc2NC1=O
Isomeric Smiles
N1C(=O)C(Nc2c1cccc2)C
Calculated Properties
JChem
Acid pKa
13.123497
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9537542
LogD (pH = 7.4)
0.9538259
Log P
0.95382756
Molar Refractivity
49.0496
Polarizability
17.459108
Polar Surface Area
41.13
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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