Molecule

ID:100478

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅F₆N₃O₃S₂
Molecular Mass
439.3969192
Exact Mass
439.04590268
Charge
0
InChI
InChI=1S/C13H15F6N3O3S2/c1-26-3-2-10(11(23)21-20)22-27(24,25)9-5-7(12(14,15)16)4-8(6-9)13(17,18)19/h4-6,10,22H,2-3,20H2,1H3,(H,21,23)/t10-/m0/s1
InChIKey
SXEIAYCCOIRYQN-JTQLQIEISA-N
Canonic Smiles
NNC(=O)[C@@H](NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCSC
Isomeric Smiles
S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H](C(=O)NN)CCSC
Calculated Properties
JChem
Acid pKa
9.614455
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.1524389
LogD (pH = 7.4)
2.1510446
Log P
2.1534073
Molar Refractivity
89.0335
Polarizability
33.326797
Polar Surface Area
101.29
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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