Molecule

ID:67431

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)8-6-4-2-3-5-7(6)10-11-8/h2-5H,1H3,(H,10,11)
InChIKey
KWTCVAHCQGKXAZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n[nH]c2c1cccc2
Isomeric Smiles
[nH]1nc(c2ccccc12)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.473002
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4855899
LogD (pH = 7.4)
1.4820691
Log P
1.4856349
Molar Refractivity
47.7264
Polarizability
19.074389
Polar Surface Area
54.98
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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