Molecule

ID:37767

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀FN₃O₃S₂
Molecular Mass
327.3545032
Exact Mass
327.01476142
Charge
0
InChI
InChI=1S/C12H10FN3O3S2/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
WLDWBBMKQLADJA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCc1nnc(s1)C(=O)Nc1cccc(c1)F
Isomeric Smiles
s1c(nnc1C(=O)Nc1cc(ccc1)F)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.026787
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.174923
LogD (pH = 7.4)
-2.2467294
Log P
1.2637123
Molar Refractivity
79.7694
Polarizability
28.89353
Polar Surface Area
92.18
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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