Molecule

ID:37368

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃S₂
Molecular Mass
281.35064
Exact Mass
281.01803522
Charge
0
InChI
InChI=1S/C12H11NO3S2/c1-2-16-9-5-7(3-4-8(9)14)6-10-11(15)13-12(17)18-10/h3-6,14H,2H2,1H3,(H,13,15,17)/b10-6+
InChIKey
BLHXTUCOFJOMCR-UXBLZVDNSA-N
Canonic Smiles
CCOc1cc(ccc1O)/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2cc(c(cc2)O)OCC)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.7502146
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.450038
LogD (pH = 7.4)
1.5869423
Log P
2.6265454
Molar Refractivity
75.8624
Polarizability
28.76692
Polar Surface Area
58.89
Rotatable Bonds
3
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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