Molecule

ID:95705

General Information
Structure
Molecular Formula
C₁₉H₁₅F₄NO₅S
Molecular Mass
445.3847128
Exact Mass
445.06070647
Charge
0
InChI
InChI=1S/C19H15F4NO5S/c1-3-29-17(26)12(16(25)19(21,22)23)9-24-13-8-14(30-15(13)18(27)28-2)10-4-6-11(20)7-5-10/h4-9,24H,3H2,1-2H3
InChIKey
FEENFRPMXMSJQQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/Nc1cc(sc1C(=O)OC)c1ccc(cc1)F)/C(=O)C(F)(F)F
Isomeric Smiles
s1c(c(cc1c1ccc(cc1)F)N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.985593
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.5150476
LogD (pH = 7.4)
5.513991
Log P
5.515061
Molar Refractivity
101.4648
Polarizability
38.16748
Polar Surface Area
81.7
Rotatable Bonds
10
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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