Molecule

ID:27016

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO
Molecular Mass
233.69348
Exact Mass
233.06074169
Charge
0
InChI
InChI=1S/C13H12ClNO/c1-9(14)13(16)15-12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3,(H,15,16)
InChIKey
HZEXEFBFZFWVOD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1cccc2c1cccc2
Isomeric Smiles
N(C(=O)C(Cl)C)c1c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
12.733655
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.306541
LogD (pH = 7.4)
3.306539
Log P
3.306541
Molar Refractivity
66.6183
Polarizability
26.37993
Polar Surface Area
29.1
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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