Molecule
ID:43065
General Information
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-2-13-9(12)8-5-7(6-10)3-4-11-8/h3-5H,2H2,1H3
InChIKey
YJZQRRZEDGIEFC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(ccn1)C#N
Isomeric Smiles
c1cnc(cc1C#N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1578048
LogD (pH = 7.4)
1.1578048
Log P
1.1578048
Molar Refractivity
46.0246
Polarizability
17.556538
Polar Surface Area
62.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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