Molecule

ID:115231

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₃S
Molecular Mass
212.22572
Exact Mass
212.02556313
Charge
0
InChI
InChI=1S/C8H8N2O3S/c11-6-1-2-9-8-10(6)5(4-14-8)3-7(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKey
REVCKMPBXLGEJJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CSc2n1c(=O)ccn2
Isomeric Smiles
n12c(SCC1CC(=O)O)nccc2=O
Calculated Properties
JChem
Acid pKa
3.896539
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1769874
LogD (pH = 7.4)
-2.7833216
Log P
0.43206552
Molar Refractivity
50.8541
Polarizability
19.431011
Polar Surface Area
69.97
Rotatable Bonds
2
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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