Molecule

ID:19668

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO
Molecular Mass
233.69348
Exact Mass
233.06074169
Charge
0
InChI
InChI=1S/C13H12ClNO/c1-9-4-2-3-5-12(9)16-13-7-6-10(14)8-11(13)15/h2-8H,15H2,1H3
InChIKey
NHNQSBYWVZPCLV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)N)Oc1ccccc1C
Isomeric Smiles
O(c1c(cc(cc1)Cl)N)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
19.755926
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7618032
LogD (pH = 7.4)
3.7620697
Log P
3.762073
Molar Refractivity
66.8452
Polarizability
25.418537
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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