Molecule

ID:117024

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁Cl₂NO₂
Molecular Mass
332.18074
Exact Mass
331.01668396
Charge
0
InChI
InChI=1S/C17H11Cl2NO2/c1-9(21)15-16(10-2-4-11(18)5-3-10)13-8-12(19)6-7-14(13)20-17(15)22/h2-8H,1H3,(H,20,22)
InChIKey
KHOMBBJCLYEZQF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1c2cc(Cl)ccc2[nH]c(=O)c1C(=O)C
Isomeric Smiles
c1(c(c2c([nH]c1=O)ccc(c2)Cl)c1ccc(cc1)Cl)C(=O)C
Calculated Properties
JChem
Acid pKa
12.674026
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1552987
LogD (pH = 7.4)
4.155297
Log P
4.1552987
Molar Refractivity
98.0669
Polarizability
33.23525
Polar Surface Area
46.17
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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