Molecule

ID:53731

General Information
Structure
MolImage
Molecular Formula
C₆H₄Cl₂N₂O
Molecular Mass
191.01476
Exact Mass
189.97006812
Charge
0
InChI
InChI=1S/C6H4Cl2N2O/c7-5-4(1-2-11)6(8)10-3-9-5/h2-3H,1H2
InChIKey
QEBITPOSBYZLCY-UHFFFAOYSA-N
Canonic Smiles
O=CCc1c(Cl)ncnc1Cl
Isomeric Smiles
c1(c(ncnc1Cl)Cl)CC=O
Calculated Properties
JChem
Acid pKa
10.063155
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1772993
LogD (pH = 7.4)
1.1763695
Log P
1.1773112
Molar Refractivity
44.8367
Polarizability
16.33508
Polar Surface Area
42.85
Rotatable Bonds
2
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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