Molecule

ID:58049

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₄S
Molecular Mass
251.25846
Exact Mass
251.02522877
Charge
0
InChI
InChI=1S/C11H9NO4S/c1-15-10(13)7-3-4-8(11(14)16-2)9(5-7)12-6-17/h3-5H,1-2H3
InChIKey
LJPZHMUMDQEGRB-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cc(ccc1C(=O)OC)C(=O)OC
Isomeric Smiles
c1(c(N=C=S)cc(C(=O)OC)cc1)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.002025
LogD (pH = 7.4)
3.002025
Log P
3.002025
Molar Refractivity
67.1715
Polarizability
24.89978
Polar Surface Area
64.96
Rotatable Bonds
5
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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