Molecule

ID:113922

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₃
Molecular Mass
271.73992
Exact Mass
271.09752112
Charge
0
InChI
InChI=1S/C13H18ClNO3/c14-13-4-8-1-9(5-13)3-12(2-8,7-13)11(18)15-6-10(16)17/h8-9H,1-7H2,(H,15,18)(H,16,17)
InChIKey
HTXLSHZGKANVPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)C12CC3CC(C1)CC(C2)(C3)Cl
Isomeric Smiles
C12(C(=O)NCC(=O)O)CC3(CC(C2)CC(C1)C3)Cl
Calculated Properties
JChem
Acid pKa
4.028569
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.1683139
LogD (pH = 7.4)
-1.8286457
Log P
1.3138777
Molar Refractivity
65.9249
Polarizability
26.138935
Polar Surface Area
66.4
Rotatable Bonds
3
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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