Molecule

ID:30410

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃S
Molecular Mass
200.21502
Exact Mass
200.02556313
Charge
0
InChI
InChI=1S/C7H8N2O3S/c1-3-5(6(11)12)13-7(8-3)9-4(2)10/h1-2H3,(H,11,12)(H,8,9,10)
InChIKey
QNBIYKNODXVOFV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1sc(c(n1)C)C(=O)O
Isomeric Smiles
c1(sc(nc1C)NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0572848
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9347143
LogD (pH = 7.4)
-2.9921136
Log P
0.47539148
Molar Refractivity
47.2345
Polarizability
17.321545
Polar Surface Area
79.29
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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