Molecule

ID:84204

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₂N₄O
Molecular Mass
295.12412
Exact Mass
294.00751626
Charge
0
InChI
InChI=1S/C12H8Cl2N4O/c13-10-4-9(5-11(14)17-10)12(19)18-16-7-8-2-1-3-15-6-8/h1-7H,(H,18,19)
InChIKey
UYBOAQATSARGSG-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)N/N=C/c1cccnc1
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)N/N=C/c1cccnc1)Cl
Calculated Properties
JChem
Acid pKa
9.281354
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.148111
LogD (pH = 7.4)
2.1708462
Log P
2.1762335
Molar Refractivity
75.6539
Polarizability
27.484009
Polar Surface Area
67.24
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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