Molecule

ID:81740

General Information
Structure
MolImage
Molecular Formula
C₇H₆Cl₃N₃O
Molecular Mass
254.50104
Exact Mass
252.95764487
Charge
0
InChI
InChI=1S/C7H6Cl3N3O/c1-13-4(2-3-11-13)12-7(14)5(8)6(9)10/h2-3H,1H3,(H,12,14)
InChIKey
CEGLIXYJDXLSAJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=C(Cl)Cl)Cl)Nc1ccnn1C
Isomeric Smiles
N(c1ccnn1C)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.846365
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6276029
LogD (pH = 7.4)
1.6276785
Log P
1.627681
Molar Refractivity
78.9163
Polarizability
21.188496
Polar Surface Area
46.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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