Molecule

ID:37366

General Information
Structure
Molecular Formula
C₁₂H₁₁NO₃S₂
Molecular Mass
281.35064
Exact Mass
281.01803522
Charge
0
InChI
InChI=1S/C12H11NO3S2/c1-15-8-3-4-9(16-2)7(5-8)6-10-11(14)13-12(17)18-10/h3-6H,1-2H3,(H,13,14,17)/b10-6+
InChIKey
WEDXIWUKUHJGIR-UXBLZVDNSA-N
Canonic Smiles
COc1ccc(cc1/C=C\1/SC(=NC1=O)S)OC
Isomeric Smiles
C\1(=C/c2c(ccc(c2)OC)OC)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.8226814
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.261253
LogD (pH = 7.4)
1.3973417
Log P
2.4156315
Molar Refractivity
75.5961
Polarizability
28.837288
Polar Surface Area
47.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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