Molecule

ID:96766

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉F₃N₂O₄S
Molecular Mass
370.3031696
Exact Mass
370.02351244
Charge
0
InChI
InChI=1S/C15H9F3N2O4S/c16-15(17,18)10-2-5-13(19-8-10)25-12-4-3-11(20(23)24)7-9(12)1-6-14(21)22/h1-8H,(H,21,22)
InChIKey
XYOUZHFSFDPHGK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C\c1cc(ccc1Sc1ccc(cn1)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)/C=C\C(=O)O)Sc1ncc(cc1)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
3.0959187
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.110194
LogD (pH = 7.4)
1.052209
Log P
4.3146925
Molar Refractivity
87.199
Polarizability
31.104528
Polar Surface Area
96.01
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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