Molecule

ID:12830

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-14-12(17)9-5-3-2-4-8(9)10(13-14)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey
PBEDVFXZQBSYCX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nn(C)c(=O)c2c1cccc2
Isomeric Smiles
n1n(c(=O)c2c(c1CCC(=O)O)cccc2)C
Calculated Properties
JChem
Acid pKa
3.8868566
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7352725
LogD (pH = 7.4)
-2.337006
Log P
0.88357294
Molar Refractivity
61.7863
Polarizability
22.915014
Polar Surface Area
69.97
Rotatable Bonds
3
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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