Molecule

ID:31481

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-3-14-10-5-4-8(12(16)17)6-9(10)13-7(2)11(14)15/h4-6H,3H2,1-2H3,(H,16,17)
InChIKey
XDMONCLSHJEVSR-UHFFFAOYSA-N
Canonic Smiles
CCn1c2ccc(cc2nc(c1=O)C)C(=O)O
Isomeric Smiles
n1(c(=O)c(nc2c1ccc(C(=O)O)c2)C)CC
Calculated Properties
JChem
Acid pKa
4.676989
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.22431448
LogD (pH = 7.4)
-1.5535126
Log P
1.1074122
Molar Refractivity
64.0753
Polarizability
23.076696
Polar Surface Area
69.97
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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