Molecule

ID:23838

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)7-3-5-11-8-6(7)2-4-10-8/h2-5H,1H3,(H,10,11)
InChIKey
XOGBBTNEIKWLPQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccnc2c1cc[nH]2
Isomeric Smiles
c1cnc2c(c1C(=O)OC)cc[nH]2
Calculated Properties
JChem
Acid pKa
14.484957
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2246025
LogD (pH = 7.4)
1.2252659
Log P
1.2252744
Molar Refractivity
46.9655
Polarizability
18.407703
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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