Molecule

ID:65625

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₂NO
Molecular Mass
202.0374
Exact Mass
200.97481915
Charge
0
InChI
InChI=1S/C8H5Cl2NO/c9-7-4-6(2-1-3-12)8(10)11-5-7/h4-5,12H,3H2
InChIKey
UTFQNFFTTHFMIO-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cc(Cl)cnc1Cl
Isomeric Smiles
c1(cnc(c(c1)C#CCO)Cl)Cl
Calculated Properties
JChem
Acid pKa
14.04069
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8903341
LogD (pH = 7.4)
1.890334
Log P
1.8903341
Molar Refractivity
47.0198
Polarizability
18.375504
Polar Surface Area
33.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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