Molecule

ID:54861

General Information
Structure
MolImage
Molecular Formula
C₅H₆Cl₂N₂O
Molecular Mass
181.01994
Exact Mass
179.98571818
Charge
0
InChI
InChI=1S/C5H6Cl2N2O/c1-9-3(2-10)8-4(6)5(9)7/h10H,2H2,1H3
InChIKey
QQBPEJFPFQWBER-UHFFFAOYSA-N
Canonic Smiles
OCc1nc(c(n1C)Cl)Cl
Isomeric Smiles
n1c(c(n(c1CO)C)Cl)Cl
Calculated Properties
JChem
Acid pKa
13.938475
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.52737164
LogD (pH = 7.4)
0.5275434
Log P
0.52754575
Molar Refractivity
40.7244
Polarizability
15.416771
Polar Surface Area
38.05
Rotatable Bonds
1
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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