Molecule

ID:4567

General Information
Structure
Molecular Formula
C₁₂H₉F₆N₃OS
Molecular Mass
357.2747792
Exact Mass
357.03705224
Charge
0
InChI
InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8-,10+/m0/s1
InChIKey
ZTUMRSFHUOBXAC-WCBMZHEXSA-N
Canonic Smiles
S[C@H]([C@H](C(=O)N)C#N)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1c(cc(cc1C(F)(F)F)N[C@@H]([C@H](C(=O)N)C#N)S)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.2900505
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.51124
LogD (pH = 7.4)
2.6758683
Log P
2.5052867
Molar Refractivity
73.3267
Polarizability
25.758095
Polar Surface Area
78.91
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.57
LOG S
-4.07
Solubility (Water)
3.04e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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