Molecule

ID:12902

General Information
Structure
Molecular Formula
C₁₃H₁₂ClNO₂
Molecular Mass
249.69288
Exact Mass
249.05565631
Charge
0
InChI
InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)12-7-10(14)5-6-11(12)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey
SMDDZIZWJYBWSI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)n1c(C)ccc1C)C(=O)O
Isomeric Smiles
c1c(cc(c(c1)C(=O)O)n1c(ccc1C)C)Cl
Calculated Properties
JChem
Acid pKa
3.6428936
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7680664
LogD (pH = 7.4)
-0.7917353
Log P
2.6247
Molar Refractivity
78.1708
Polarizability
26.040651
Polar Surface Area
42.23
Rotatable Bonds
1
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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