Molecule

ID:41205

General Information
Structure
Molecular Formula
C₆H₅Cl₂NO
Molecular Mass
178.016
Exact Mass
176.97481915
Charge
0
InChI
InChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)6(8)9-2-5/h1-2,10H,3H2
InChIKey
OMVBAPGBNPDUNI-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(Cl)cnc1Cl
Isomeric Smiles
c1(c(ncc(c1)Cl)Cl)CO
Calculated Properties
JChem
Acid pKa
14.295949
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4164901
LogD (pH = 7.4)
1.4164901
Log P
1.4164902
Molar Refractivity
41.3879
Polarizability
15.806553
Polar Surface Area
33.12
Rotatable Bonds
1
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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