Molecule

ID:19663

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁Cl₂NO
Molecular Mass
268.13854
Exact Mass
267.02176934
Charge
0
InChI
InChI=1S/C13H11Cl2NO/c1-8-2-4-10(15)13(6-8)17-12-5-3-9(14)7-11(12)16/h2-7H,16H2,1H3
InChIKey
QZPSQIXOVJCWFK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)N)Oc1cc(C)ccc1Cl
Isomeric Smiles
c1(Oc2c(cc(cc2)Cl)N)c(ccc(c1)C)Cl
Calculated Properties
JChem
Acid pKa
19.724745
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.365948
LogD (pH = 7.4)
4.3661156
Log P
4.366118
Molar Refractivity
71.65
Polarizability
27.311329
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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