Molecule

ID:30024

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-6-3-4-9-8(5-6)10(13-7(2)15)11(14-9)12(16)17/h3-5,14H,1-2H3,(H,13,15)(H,16,17)
InChIKey
SLTGVGIKYCMSKR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c([nH]c2c1cc(C)cc2)C(=O)O
Isomeric Smiles
c1(c(c2c([nH]1)ccc(c2)C)NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.833097
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.38048756
LogD (pH = 7.4)
-1.1961408
Log P
2.0507236
Molar Refractivity
64.1824
Polarizability
24.513874
Polar Surface Area
82.19
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
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References
Bioactivity
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