Molecule

ID:40213

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆Cl₅NO₂
Molecular Mass
385.45724
Exact Mass
382.88411684
Charge
0
InChI
InChI=1S/C13H6Cl5NO2/c14-7-1-2-8(9(15)4-7)11(20)6-3-10(19-5-6)12(21)13(16,17)18/h1-5,19H
InChIKey
QDTMBTZTNZTGQA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)C(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
Isomeric Smiles
c1(C(=O)c2c(cc(cc2)Cl)Cl)cc(C(=O)C(Cl)(Cl)Cl)[nH]c1
Calculated Properties
JChem
Acid pKa
10.200181
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.950601
LogD (pH = 7.4)
4.9499474
Log P
4.950609
Molar Refractivity
86.7968
Polarizability
32.973717
Polar Surface Area
49.93
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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