Molecule

ID:95661

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃Cl₄F₂N₃O₂
Molecular Mass
471.1128264
Exact Mass
468.97299383
Charge
0
InChI
InChI=1S/C17H13Cl4F2N3O2/c18-11-3-1-5-13(22)9(11)7-26(28-17(27)25-16(24)15(20)21)8-10-12(19)4-2-6-14(10)23/h1-6,15H,7-8H2,(H2,24,25,27)
InChIKey
XUCQAHCVASUTHH-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=N)C(Cl)Cl)ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl
Isomeric Smiles
N(C(=O)ON(Cc1c(cccc1Cl)F)Cc1c(cccc1Cl)F)C(=N)C(Cl)Cl
Calculated Properties
JChem
Acid pKa
6.544951
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.4268084
LogD (pH = 7.4)
4.807351
Log P
5.459859
Molar Refractivity
115.5675
Polarizability
40.396046
Polar Surface Area
65.42
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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