Molecule

ID:20541

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO
Molecular Mass
233.69348
Exact Mass
233.06074169
Charge
0
InChI
InChI=1S/C13H12ClNO/c1-9-8-12(6-7-13(9)15)16-11-4-2-10(14)3-5-11/h2-8H,15H2,1H3
InChIKey
KYZMHOKELOMGHH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Oc1ccc(c(c1)C)N
Isomeric Smiles
c1(c(ccc(c1)Oc1ccc(Cl)cc1)N)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7486134
LogD (pH = 7.4)
3.761901
Log P
3.762073
Molar Refractivity
66.8452
Polarizability
25.414333
Polar Surface Area
35.25
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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