Molecule

ID:120991

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-14-12(16)9-6-4-3-5-8(9)10(13-14)7-11(15)17-2/h3-6H,7H2,1-2H3
InChIKey
HBXFGXAAZKEREI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1nn(C)c(=O)c2c1cccc2
Isomeric Smiles
n1n(c(=O)c2c(c1CC(=O)OC)cccc2)C
Calculated Properties
JChem
Acid pKa
18.637259
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0968326
LogD (pH = 7.4)
1.0968326
Log P
1.0968326
Molar Refractivity
62.0062
Polarizability
23.157885
Polar Surface Area
58.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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