Molecule

ID:84472

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂Cl₃N₃O₂
Molecular Mass
396.65508
Exact Mass
394.99950968
Charge
0
InChI
InChI=1S/C17H12Cl3N3O2/c1-10-6-16(22-25-10)23(9-11-2-4-13(18)5-3-11)17(24)12-7-14(19)21-15(20)8-12/h2-8H,9H2,1H3
InChIKey
IRXKTWMYSPRCQU-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1)N(C(=O)c1cc(Cl)nc(c1)Cl)Cc1ccc(cc1)Cl
Isomeric Smiles
N(c1noc(c1)C)(C(=O)c1cc(nc(c1)Cl)Cl)Cc1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.8470497
LogD (pH = 7.4)
4.84705
Log P
4.84705
Molar Refractivity
100.6053
Polarizability
37.082245
Polar Surface Area
59.23
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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