Molecule

ID:20871

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₃
Molecular Mass
271.73992
Exact Mass
271.09752112
Charge
0
InChI
InChI=1S/C13H17NO3.ClH/c1-16-13(15)10-4-2-5-11(8-10)17-12-6-3-7-14-9-12;/h2,4-5,8,12,14H,3,6-7,9H2,1H3;1H
InChIKey
ATRARGAVSBJMSN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)OC1CCCNC1.Cl
Isomeric Smiles
C(=O)(c1cc(OC2CNCCC2)ccc1)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.243516
LogD (pH = 7.4)
-0.102914184
Log P
1.9202126
Molar Refractivity
64.4821
Polarizability
25.43016
Polar Surface Area
47.56
Rotatable Bonds
4
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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