Molecule

ID:20989

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClNO₃
Molecular Mass
281.73474
Exact Mass
281.08187106
Charge
0
InChI
InChI=1S/C14H15NO3.ClH/c16-14-4-2-10-1-3-12(9-13(10)18-14)17-11-5-7-15-8-6-11;/h1-4,9,11,15H,5-8H2;1H
InChIKey
HXQOGEZWTZQTON-UHFFFAOYSA-N
Canonic Smiles
O=c1ccc2c(o1)cc(cc2)OC1CCNCC1.Cl
Isomeric Smiles
c1(=O)ccc2ccc(cc2o1)OC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9379522
LogD (pH = 7.4)
-1.0936335
Log P
1.2694465
Molar Refractivity
68.1682
Polarizability
26.379208
Polar Surface Area
47.56
Rotatable Bonds
2
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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