Molecule

ID:51157

General Information
Structure
Molecular Formula
C₁₁H₁₂ClNO₃
Molecular Mass
241.67088
Exact Mass
241.05057093
Charge
0
InChI
InChI=1S/C11H12ClNO3/c12-7-10(14)13-9-4-1-8(2-5-9)3-6-11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)
InChIKey
XGCWDCPQUACWJF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)CCC(=O)O
Isomeric Smiles
C(=O)(Nc1ccc(CCC(=O)O)cc1)CCl
Calculated Properties
JChem
Acid pKa
4.086824
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4042938
LogD (pH = 7.4)
-1.2765583
Log P
1.830617
Molar Refractivity
61.5828
Polarizability
23.141104
Polar Surface Area
66.4
Rotatable Bonds
5
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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