Molecule

ID:45736

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₃
Molecular Mass
271.73992
Exact Mass
271.09752112
Charge
0
InChI
InChI=1S/C13H17NO3.ClH/c1-16-11-4-2-10(3-5-11)13(15)17-12-6-8-14-9-7-12;/h2-5,12,14H,6-9H2,1H3;1H
InChIKey
IYZHGTONULZESK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)OC1CCNCC1.Cl
Isomeric Smiles
C(=O)(OC1CCNCC1)c1ccc(cc1)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7570385
LogD (pH = 7.4)
-1.0673149
Log P
1.4628097
Molar Refractivity
64.7029
Polarizability
25.429949
Polar Surface Area
47.56
Rotatable Bonds
4
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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