Molecule

ID:79213

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁Cl₄N₅O
Molecular Mass
443.11414
Exact Mass
440.97177072
Charge
0
InChI
InChI=1S/C17H11Cl4N5O/c18-9-4-6-10(7-5-9)23-17(27)24-12-3-1-2-11(8-12)22-15-13(19)14(20)25-16(21)26-15/h1-8H,(H,22,25,26)(H2,23,24,27)
InChIKey
PJRVVKMFUUNVLV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Cl)Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl
Isomeric Smiles
n1c(c(c(nc1Cl)Cl)Cl)Nc1cc(ccc1)NC(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
11.471129
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
6.170389
LogD (pH = 7.4)
6.170355
Log P
6.1703897
Molar Refractivity
112.4911
Polarizability
40.907593
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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