Molecule

ID:72087

General Information
Structure
Molecular Formula
C₁₃H₁₂ClNO
Molecular Mass
233.69348
Exact Mass
233.06074169
Charge
0
InChI
InChI=1S/C13H12ClNO/c1-9(14)13(16)15-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,15,16)
InChIKey
VQEZZXHQBPMGBK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccc2c(c1)cccc2
Isomeric Smiles
C(=O)(Nc1cc2c(cc1)cccc2)C(Cl)C
Calculated Properties
JChem
Acid pKa
13.2158985
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.306541
LogD (pH = 7.4)
3.3065403
Log P
3.306541
Molar Refractivity
66.6183
Polarizability
26.377453
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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