Molecule

ID:70872

General Information
Structure
Molecular Formula
C₄H₂Cl₂N₂O
Molecular Mass
164.97748
Exact Mass
163.95441805
Charge
0
InChI
InChI=1S/C4H2Cl2N2O/c5-2-3(6)7-1-8-4(2)9/h1H,(H,7,8,9)
InChIKey
KBPOBVJWKRFZIG-UHFFFAOYSA-N
Canonic Smiles
Clc1c(O)ncnc1Cl
Isomeric Smiles
c1nc(c(c(n1)Cl)Cl)O
Calculated Properties
JChem
Acid pKa
9.948588
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7688789
LogD (pH = 7.4)
1.767687
Log P
1.7688942
Molar Refractivity
35.6876
Polarizability
13.25162
Polar Surface Area
46.01
Rotatable Bonds
0
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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