Molecule

ID:87136

General Information
Structure
Molecular Formula
C₈H₉N₃O₄S
Molecular Mass
243.23976
Exact Mass
243.03137678
Charge
0
InChI
InChI=1S/C8H9N3O4S/c1-2-15-7(13)6(11-14)5-3-16-8(10-5)9-4-12/h3-4,14H,2H2,1H3,(H,9,10,12)
InChIKey
XSMFAYHFIJWZLH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=N/O)/c1csc(n1)NC=O
Isomeric Smiles
n1c(NC=O)scc1/C(=N\O)/C(=O)OCC
Calculated Properties
JChem
Acid pKa
3.2066522
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.90622324
LogD (pH = 7.4)
-1.2167487
Log P
1.1539074
Molar Refractivity
56.2773
Polarizability
20.970192
Polar Surface Area
100.88
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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