Molecule

ID:95264

General Information
Structure
Molecular Formula
C₁₈H₁₄F₃N₃O₄S
Molecular Mass
425.3816696
Exact Mass
425.0657116
Charge
0
InChI
InChI=1S/C18H14F3N3O4S/c1-8-4-9(2)14(10(3)5-8)22-16(25)17-23(26)12-6-11(18(19,20)21)7-13(24(27)28)15(12)29-17/h4-7H,1-3H3,(H,22,25)
InChIKey
QMHIOPHEOHWALD-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)C)NC(=O)c1sc2c([n+]1[O-])cc(cc2[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[n+]1(c(sc2c1cc(cc2[N+](=O)[O-])C(F)(F)F)C(=O)Nc1c(cc(cc1C)C)C)[O-]
Calculated Properties
JChem
Acid pKa
9.36348
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.270646
LogD (pH = 7.4)
5.2662396
Log P
5.2707024
Molar Refractivity
103.376
Polarizability
37.17091
Polar Surface Area
100.38
Rotatable Bonds
4
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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