Molecule

ID:83039

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₂N₂O
Molecular Mass
267.11072
Exact Mass
266.00136825
Charge
0
InChI
InChI=1S/C12H8Cl2N2O/c13-10-4-1-8(2-5-10)11(14)6-3-9(7-15)12(16)17/h1-6H,(H2,16,17)
InChIKey
QOQMSTNLZICRRC-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\C=C(\c1ccc(cc1)Cl)/Cl)/C(=O)N
Isomeric Smiles
N#C/C(=C\C=C(\c1ccc(cc1)Cl)/Cl)/C(=O)N
Calculated Properties
JChem
Acid pKa
8.538204
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.426675
LogD (pH = 7.4)
2.4518433
Log P
2.4263258
Molar Refractivity
69.7753
Polarizability
25.750795
Polar Surface Area
66.88
Rotatable Bonds
3
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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