Molecule

ID:36818

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂N₂O
Molecular Mass
229.06274
Exact Mass
227.98571818
Charge
0
InChI
InChI=1S/C9H6Cl2N2O/c10-6-1-2-8(7(11)5-6)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)
InChIKey
XSNWFABKENMBQB-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccc(cc1Cl)Cl
Isomeric Smiles
c1c(cc(c(c1)NC(=O)CC#N)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.041138
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.369098
LogD (pH = 7.4)
2.359421
Log P
2.3692229
Molar Refractivity
55.854
Polarizability
20.74586
Polar Surface Area
52.89
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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