Molecule

ID:92501

General Information
Structure
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-11-9(6-12)7-4-2-3-5-8(7)10-11/h2-6H,1H3
InChIKey
SMWLSZQHLMZHHV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1n(C)nc2c1cccc2
Isomeric Smiles
n1(c(c2c(n1)cccc2)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4089339
LogD (pH = 7.4)
1.4089364
Log P
1.4089364
Molar Refractivity
57.5011
Polarizability
18.32346
Polar Surface Area
34.89
Rotatable Bonds
1
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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