Molecule

ID:16041

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₀F₃NO₃S₂
Molecular Mass
409.4021096
Exact Mass
409.00541985
Charge
0
InChI
InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)/b14-8-
InChIKey
JIMHYXZZCWVCMI-ZSOIEALJSA-N
Canonic Smiles
S=C1S/C(=C\c2ccc(cc2)C(=O)O)/C(=O)N1c1cccc(c1)C(F)(F)F
Isomeric Smiles
N1(C(=S)S/C(=C\c2ccc(C(=O)O)cc2)/C1=O)c1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
4.0682955
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7128618
LogD (pH = 7.4)
2.0382972
Log P
5.1568947
Molar Refractivity
102.1161
Polarizability
37.526173
Polar Surface Area
57.61
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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