Molecule

ID:45096

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO₂
Molecular Mass
249.69288
Exact Mass
249.05565631
Charge
0
InChI
InChI=1S/C13H12ClNO2/c14-7-11-6-12(16)13(8-15-11)17-9-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,15,16)
InChIKey
GPGCHSWSWRIOOJ-UHFFFAOYSA-N
Canonic Smiles
ClCc1ncc(c(c1)O)OCc1ccccc1
Isomeric Smiles
c1(c(cc(nc1)CCl)O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
10.376265
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6871033
LogD (pH = 7.4)
2.6870673
Log P
2.6875238
Molar Refractivity
66.3025
Polarizability
25.805317
Polar Surface Area
42.35
Rotatable Bonds
4
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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