Molecule

ID:62695

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₃
Molecular Mass
271.73992
Exact Mass
271.09752112
Charge
0
InChI
InChI=1S/C13H17NO3.ClH/c1-14-7-8-17-13(10-14,12(15)16)9-11-5-3-2-4-6-11;/h2-6H,7-10H2,1H3,(H,15,16);1H
InChIKey
QJXPSWNCZAKNBP-UHFFFAOYSA-N
Canonic Smiles
CN1CCOC(C1)(Cc1ccccc1)C(=O)O.Cl
Isomeric Smiles
C1(C(=O)O)(CN(CCO1)C)Cc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
3.1567774
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9415319
LogD (pH = 7.4)
-1.1489183
Log P
-0.9424759
Molar Refractivity
64.2248
Polarizability
25.22284
Polar Surface Area
49.77
Rotatable Bonds
3
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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