Molecule

ID:15039

General Information
Structure
MolImage
Molecular Formula
C₆H₅Cl₂NO
Molecular Mass
178.016
Exact Mass
176.97481915
Charge
0
InChI
InChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)2-6(8)9-5/h1-2,10H,3H2
InChIKey
YDGJTFCKLFLWFM-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(Cl)nc(c1)Cl
Isomeric Smiles
c1(cc(cc(n1)Cl)CO)Cl
Calculated Properties
JChem
Acid pKa
14.595038
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6366674
LogD (pH = 7.4)
1.6366673
Log P
1.6366674
Molar Refractivity
42.4492
Polarizability
15.851755
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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