Molecule

ID:45172

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO₂
Molecular Mass
249.69288
Exact Mass
249.05565631
Charge
0
InChI
InChI=1S/C13H12ClNO2/c14-13-12(7-6-11(8-16)15-13)17-9-10-4-2-1-3-5-10/h1-7,16H,8-9H2
InChIKey
NFQCWYRJDVHJDP-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(n1)Cl)OCc1ccccc1
Isomeric Smiles
n1c(c(OCc2ccccc2)ccc1CO)Cl
Calculated Properties
JChem
Acid pKa
14.223772
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4607127
LogD (pH = 7.4)
2.460719
Log P
2.460719
Molar Refractivity
67.1367
Polarizability
25.948706
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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