Molecule

ID:95642

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀F₃N₃O₄S₂
Molecular Mass
393.3614096
Exact Mass
393.00648248
Charge
0
InChI
InChI=1S/C13H10F3N3O4S2/c14-13(15,16)7-5-8-10(9(6-7)19(22)23)25-12(18(8)21)11(20)17-1-3-24-4-2-17/h5-6H,1-4H2
InChIKey
SVRUGYWAMSCJOK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1sc2c([n+]1[O-])cc(cc2[N+](=O)[O-])C(F)(F)F)N1CCSCC1
Isomeric Smiles
[n+]1(c(sc2c1cc(cc2[N+](=O)[O-])C(F)(F)F)C(=O)N1CCSCC1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2977047
LogD (pH = 7.4)
2.2977047
Log P
2.2977047
Molar Refractivity
86.9508
Polarizability
32.01257
Polar Surface Area
91.59
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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