Molecule

ID:95263

General Information
Structure
MolImage
Molecular Formula
C₁₅H₇F₄N₃O₄S
Molecular Mass
401.2923928
Exact Mass
401.0093396
Charge
0
InChI
InChI=1S/C15H7F4N3O4S/c16-8-3-1-2-4-9(8)20-13(23)14-21(24)10-5-7(15(17,18)19)6-11(22(25)26)12(10)27-14/h1-6H,(H,20,23)
InChIKey
FKUHWMYHEBMTKP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1sc2c([n+]1[O-])cc(cc2[N+](=O)[O-])C(F)(F)F)Nc1ccccc1F
Isomeric Smiles
[n+]1(c(sc2c1cc(cc2[N+](=O)[O-])C(F)(F)F)C(=O)Nc1ccccc1F)[O-]
Calculated Properties
JChem
Acid pKa
6.8258433
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.8541217
LogD (pH = 7.4)
3.2707608
Log P
3.8731403
Molar Refractivity
88.4688
Polarizability
31.821074
Polar Surface Area
100.38
Rotatable Bonds
4
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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