Molecule

ID:80313

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂Cl₃N₃O₂
Molecular Mass
360.62298
Exact Mass
358.99950968
Charge
0
InChI
InChI=1S/C14H12Cl3N3O2/c1-9-7-11(21)20(8-18-9)13(14(15,16)17)19-12(22)10-5-3-2-4-6-10/h2-8,13H,1H3,(H,19,22)
InChIKey
MMZJOKITLIJYJC-UHFFFAOYSA-N
Canonic Smiles
Cc1ncn(c(=O)c1)C(C(Cl)(Cl)Cl)NC(=O)c1ccccc1
Isomeric Smiles
n1(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)cc(nc1)C
Calculated Properties
JChem
Acid pKa
14.8453455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6450353
LogD (pH = 7.4)
2.6450374
Log P
2.6450374
Molar Refractivity
88.3312
Polarizability
32.700104
Polar Surface Area
61.77
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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