Molecule

ID:82462

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₃N₄O₃
Molecular Mass
363.58386
Exact Mass
361.97402321
Charge
0
InChI
InChI=1S/C12H9Cl3N4O3/c13-7-1-3-8(4-2-7)17-12(21)22-18-9(20)5-19-6-16-10(14)11(19)15/h1-4,6H,5H2,(H,17,21)(H,18,20)
InChIKey
OUTNLJCAIOVKOJ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Cl)ONC(=O)Cn1cnc(c1Cl)Cl
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)CC(=O)NOC(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
8.769717
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5426216
LogD (pH = 7.4)
2.5281641
Log P
2.5442247
Molar Refractivity
83.341
Polarizability
31.401352
Polar Surface Area
85.25
Rotatable Bonds
5
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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