Molecule

ID:85909

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₃N₃O₂
Molecular Mass
296.53772
Exact Mass
294.96820955
Charge
0
InChI
InChI=1S/C9H8Cl3N3O2/c10-4-7(13)15-17-9(16)14-8-5(11)2-1-3-6(8)12/h1-3H,4H2,(H2,13,15)(H,14,16)
InChIKey
MRKMYMBQBLKQNK-UHFFFAOYSA-N
Canonic Smiles
ClC/C(=N/OC(=O)Nc1c(Cl)cccc1Cl)/N
Isomeric Smiles
N(c1c(cccc1Cl)Cl)C(=O)O/N=C(\N)/CCl
Calculated Properties
JChem
Acid pKa
11.400369
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8322597
LogD (pH = 7.4)
2.8323405
Log P
2.8323832
Molar Refractivity
67.0558
Polarizability
25.449924
Polar Surface Area
76.71
Rotatable Bonds
4
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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