Molecule

ID:95304

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀Cl₃F₃N₄O₄
Molecular Mass
485.6292096
Exact Mass
483.97197252
Charge
0
InChI
InChI=1S/C16H10Cl3F3N4O4/c1-25(11-6-10(19)7(16(20,21)22)5-12(11)26(29)30)24-15(28)23-14(27)13-8(17)3-2-4-9(13)18/h2-6H,1H3,(H2,23,24,27,28)
InChIKey
BBFKWFSMHVQORJ-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1c(Cl)cccc1Cl)NN(c1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F)C
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)N(NC(=O)NC(=O)c1c(cccc1Cl)Cl)C)[O-]
Calculated Properties
JChem
Acid pKa
9.027768
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
5.257909
LogD (pH = 7.4)
5.248238
Log P
5.2580347
Molar Refractivity
114.5777
Polarizability
38.04007
Polar Surface Area
107.26
Rotatable Bonds
5
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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