Molecule

ID:19623

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO
Molecular Mass
233.69348
Exact Mass
233.06074169
Charge
0
InChI
InChI=1S/C13H12ClNO/c1-9-5-7-10(8-6-9)16-13-11(14)3-2-4-12(13)15/h2-8H,15H2,1H3
InChIKey
KFPKMYNBTJDUJH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Oc1c(N)cccc1Cl
Isomeric Smiles
c1(Oc2ccc(cc2)C)c(N)cccc1Cl
Calculated Properties
JChem
Acid pKa
19.968653
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7616742
LogD (pH = 7.4)
3.762068
Log P
3.762073
Molar Refractivity
66.8452
Polarizability
25.444347
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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