Molecule

ID:16694

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-3-8-9-6-7(2)4-5-10(9)13-11(8)12(14)15/h4-6,13H,3H2,1-2H3,(H,14,15)
InChIKey
PQEZZABTFGEOOL-UHFFFAOYSA-N
Canonic Smiles
CCc1c([nH]c2c1cc(C)cc2)C(=O)O
Isomeric Smiles
c12c([nH]c(c1CC)C(=O)O)ccc(c2)C
Calculated Properties
JChem
Acid pKa
3.4442747
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0758245
LogD (pH = 7.4)
-0.27028844
Log P
3.1210034
Molar Refractivity
58.9616
Polarizability
23.239204
Polar Surface Area
53.09
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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