Molecule

ID:24201

General Information
Structure
Molecular Formula
C₁₃H₁₈ClNO₃
Molecular Mass
271.73992
Exact Mass
271.09752112
Charge
0
InChI
InChI=1S/C13H17NO3.ClH/c15-13(16)10-17-12-5-3-11(4-6-12)9-14-7-1-2-8-14;/h3-6H,1-2,7-10H2,(H,15,16);1H
InChIKey
OYFFJRZJEYJJSE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)CN1CCCC1.Cl
Isomeric Smiles
c1(CN2CCCC2)ccc(cc1)OCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.1903045
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0916467
LogD (pH = 7.4)
-1.0977838
Log P
-1.0906624
Molar Refractivity
64.6895
Polarizability
25.20374
Polar Surface Area
49.77
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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