Molecule

ID:37743

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀FN₃O₄S
Molecular Mass
311.2889032
Exact Mass
311.03760504
Charge
0
InChI
InChI=1S/C12H10FN3O4S/c13-7-2-1-3-8(4-7)14-11(19)12-16-15-9(21-12)5-20-6-10(17)18/h1-4H,5-6H2,(H,14,19)(H,17,18)
InChIKey
CHDRUARJHSCLKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COCc1nnc(s1)C(=O)Nc1cccc(c1)F
Isomeric Smiles
s1c(nnc1C(=O)Nc1cc(ccc1)F)COCC(=O)O
Calculated Properties
JChem
Acid pKa
2.6221783
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.0041702
LogD (pH = 7.4)
-2.7590036
Log P
0.78735
Molar Refractivity
73.595
Polarizability
26.602768
Polar Surface Area
101.41
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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