Molecule

ID:82441

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₃N₃O₃
Molecular Mass
348.56922
Exact Mass
346.96312417
Charge
0
InChI
InChI=1S/C12H8Cl3N3O3/c13-8-4-2-1-3-7(8)12(20)21-17-9(19)5-18-6-16-10(14)11(18)15/h1-4,6H,5H2,(H,17,19)
InChIKey
FRVUUYAFMOMPOI-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1cnc(c1Cl)Cl)NOC(=O)c1ccccc1Cl
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)CC(=O)NOC(=O)c1ccccc1Cl
Calculated Properties
JChem
Acid pKa
8.617598
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6890101
LogD (pH = 7.4)
2.6681242
Log P
2.6907
Molar Refractivity
78.8797
Polarizability
30.23961
Polar Surface Area
73.22
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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