Molecule

ID:79210

General Information
Structure
Molecular Formula
C₁₇H₁₂Cl₃N₅O
Molecular Mass
408.66908
Exact Mass
407.01074307
Charge
0
InChI
InChI=1S/C17H12Cl3N5O/c18-13-14(19)24-16(20)25-15(13)21-11-7-4-8-12(9-11)23-17(26)22-10-5-2-1-3-6-10/h1-9H,(H,21,24,25)(H2,22,23,26)
InChIKey
KAYKHEZNADWHTP-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl
Isomeric Smiles
n1c(nc(c(c1Nc1cc(ccc1)NC(=O)Nc1ccccc1)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.481829
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
5.5663443
LogD (pH = 7.4)
5.566311
Log P
5.566345
Molar Refractivity
107.6863
Polarizability
38.979767
Polar Surface Area
78.94
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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