Molecule

ID:23792

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)7-4-6-2-3-10-8(6)11-5-7/h2-5H,1H3,(H,10,11)
InChIKey
HUOFVBYYMPMLBQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc2c(c1)cc[nH]2
Isomeric Smiles
c1(cnc2c(c1)cc[nH]2)C(=O)OC
Calculated Properties
JChem
Acid pKa
14.348078
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2248497
LogD (pH = 7.4)
1.225269
Log P
1.2252744
Molar Refractivity
46.9655
Polarizability
18.403576
Polar Surface Area
54.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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