Molecule

ID:46070

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO
Molecular Mass
233.69348
Exact Mass
233.06074169
Charge
0
InChI
InChI=1S/C13H12ClNO/c14-12-5-6-13(16-9-7-15-8-9)11-4-2-1-3-10(11)12/h1-6,9,15H,7-8H2
InChIKey
SLOCIMAFVSXUAC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c2c1cccc2)OC1CNC1
Isomeric Smiles
c1(c2c(c(cc1)Cl)cccc2)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.09516898
LogD (pH = 7.4)
1.7522613
Log P
2.9329348
Molar Refractivity
64.2018
Polarizability
26.715595
Polar Surface Area
21.26
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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