Molecule

ID:51707

General Information
Structure
MolImage
Molecular Formula
C₆H₅Cl₂NO
Molecular Mass
178.016
Exact Mass
176.97481915
Charge
0
InChI
InChI=1S/C6H5Cl2NO/c7-4-1-2-6(8)9-5(4)3-10/h1-2,10H,3H2
InChIKey
YKQSLENDSAQNKT-UHFFFAOYSA-N
Canonic Smiles
OCc1nc(Cl)ccc1Cl
Isomeric Smiles
c1(c(ccc(n1)Cl)Cl)CO
Calculated Properties
JChem
Acid pKa
13.920774
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.497962
LogD (pH = 7.4)
1.4979619
Log P
1.497962
Molar Refractivity
40.8657
Polarizability
15.807456
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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