Molecule

ID:85570

General Information
Structure
Molecular Formula
C₈H₆Cl₂N₂O₂
Molecular Mass
233.05144
Exact Mass
231.9806328
Charge
0
InChI
InChI=1S/C8H6Cl2N2O2/c9-5-1-2-7(6(10)3-5)12-8(13)4-11-14/h1-4,14H,(H,12,13)
InChIKey
SMAMVCPTXWEWAE-UHFFFAOYSA-N
Canonic Smiles
O/N=C/C(=O)Nc1ccc(cc1Cl)Cl
Isomeric Smiles
N(c1c(cc(cc1)Cl)Cl)C(=O)/C=N/O
Calculated Properties
JChem
Acid pKa
4.7597337
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7152815
LogD (pH = 7.4)
0.32963738
Log P
2.518196
Molar Refractivity
55.2086
Polarizability
20.530811
Polar Surface Area
61.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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