Molecule

ID:37398

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃S₂
Molecular Mass
267.32406
Exact Mass
267.00238515
Charge
0
InChI
InChI=1S/C11H9NO3S2/c1-15-7-4-2-3-6(9(7)13)5-8-10(14)12-11(16)17-8/h2-5,13H,1H3,(H,12,14,16)/b8-5+
InChIKey
QRTIHKBCRWQQGK-VMPITWQZSA-N
Canonic Smiles
COc1cccc(c1O)/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2c(c(ccc2)OC)O)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.7918077
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1061888
LogD (pH = 7.4)
1.2375149
Log P
2.2697375
Molar Refractivity
71.1138
Polarizability
26.93364
Polar Surface Area
58.89
Rotatable Bonds
2
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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