Molecule

ID:62563

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₄NO
Molecular Mass
272.9434
Exact Mass
270.91252451
Charge
0
InChI
InChI=1S/C8H5Cl4NO/c9-3-7(14)13-8-5(11)1-4(10)2-6(8)12/h1-2H,3H2,(H,13,14)
InChIKey
PXPBIOJVDMLMKK-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1c(Cl)cc(cc1Cl)Cl
Isomeric Smiles
c1(c(cc(cc1Cl)Cl)Cl)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
11.35315
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5604334
LogD (pH = 7.4)
3.560388
Log P
3.560434
Molar Refractivity
60.0886
Polarizability
22.914192
Polar Surface Area
29.1
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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