Molecule

ID:13844

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₃
Molecular Mass
271.73992
Exact Mass
271.09752112
Charge
0
InChI
InChI=1S/C13H15NO2.ClH.H2O/c14-8-12(15)9-16-13-6-5-10-3-1-2-4-11(10)7-13;;/h1-7,12,15H,8-9,14H2;1H;1H2
InChIKey
IWBOVRQWBHZQHS-UHFFFAOYSA-N
Canonic Smiles
NCC(COc1ccc2c(c1)cccc2)O.O.Cl
Isomeric Smiles
c1ccc2c(c1)cc(cc2)OCC(CN)O.O.Cl
Calculated Properties
JChem
Acid pKa
14.095948
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5897282
LogD (pH = 7.4)
-0.5151378
Log P
1.3777325
Molar Refractivity
62.8837
Polarizability
26.221518
Polar Surface Area
55.48
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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