Molecule

ID:89108

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃S
Molecular Mass
200.21502
Exact Mass
200.02556313
Charge
0
InChI
InChI=1S/C7H8N2O3S/c1-2-12-6(11)5(10)4-3-13-7(8)9-4/h3H,2H2,1H3,(H2,8,9)
InChIKey
XNVRKLCQBZTGNA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)c1csc(n1)N
Isomeric Smiles
O=C(c1csc(n1)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
16.11948
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.12582
LogD (pH = 7.4)
1.1264815
Log P
1.12649
Molar Refractivity
46.7835
Polarizability
17.622084
Polar Surface Area
82.28
Rotatable Bonds
4
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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