Molecule

ID:53365

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O₄S
Molecular Mass
269.27704
Exact Mass
269.04702685
Charge
0
InChI
InChI=1S/C10H11N3O4S/c1-16-4-3-13-7-6(8(14)17-10(13)15)5-11-9(12-7)18-2/h5H,3-4H2,1-2H3
InChIKey
BLSDODAIMSRMBK-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(=O)oc(=O)c2c1nc(SC)nc2
Isomeric Smiles
n1c(nc2c(c1)c(=O)oc(=O)n2CCOC)SC
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.2711475
LogD (pH = 7.4)
1.271149
Log P
1.271149
Molar Refractivity
65.6684
Polarizability
24.73262
Polar Surface Area
81.62
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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