Molecule

ID:78004

General Information
Structure
MolImage
Molecular Formula
C₆H₅Cl₂NO
Molecular Mass
178.016
Exact Mass
176.97481915
Charge
0
InChI
InChI=1S/C6H5Cl2NO/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H,9H2
InChIKey
UVIBWGFLURLRHR-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(Cl)c(cc1N)Cl
Isomeric Smiles
Oc1c(cc(c(c1)Cl)Cl)N
Calculated Properties
JChem
Acid pKa
9.08019
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0476286
LogD (pH = 7.4)
2.0398853
Log P
2.0488439
Molar Refractivity
42.3489
Polarizability
15.920148
Polar Surface Area
46.25
Rotatable Bonds
0
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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