Molecule

ID:53366

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₄S
Molecular Mass
281.28774
Exact Mass
281.04702685
Charge
0
InChI
InChI=1S/C11H11N3O4S/c1-3-18-10(17)6-7(15)5-4-12-11(19-2)14-8(5)13-9(6)16/h4H,3H2,1-2H3,(H2,12,13,14,15,16)
InChIKey
FAPIXCDIYMEXIG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(=O)[nH]c2c(c1O)cnc(n2)SC
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)[nH]2)C(=O)OCC)SC
Calculated Properties
JChem
Acid pKa
3.9589021
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.42756113
LogD (pH = 7.4)
-1.5979519
Log P
1.1448241
Molar Refractivity
72.4462
Polarizability
26.316353
Polar Surface Area
101.41
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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