Molecule

ID:64798

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)7-6-10-11-5-3-2-4-8(7)11/h2-6H,1H3
InChIKey
VOBULDVRGTTWJY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnn2c1cccc2
Isomeric Smiles
c1ccn2c(c1)c(cn2)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.506653
LogD (pH = 7.4)
1.5066599
Log P
1.50666
Molar Refractivity
58.0032
Polarizability
18.384064
Polar Surface Area
43.6
Rotatable Bonds
2
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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