Molecule

ID:19587

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO₂
Molecular Mass
249.69288
Exact Mass
249.05565631
Charge
0
InChI
InChI=1S/C13H12ClNO2/c1-16-11-7-2-3-8-12(11)17-13-9(14)5-4-6-10(13)15/h2-8H,15H2,1H3
InChIKey
RNNXJTZWQLOTKN-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1Oc1c(N)cccc1Cl
Isomeric Smiles
c1(Oc2c(OC)cccc2)c(N)cccc1Cl
Calculated Properties
JChem
Acid pKa
19.915323
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0906754
LogD (pH = 7.4)
3.0909767
Log P
3.0909805
Molar Refractivity
68.2672
Polarizability
26.20306
Polar Surface Area
44.48
Rotatable Bonds
3
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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