Molecule

ID:37401

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃S₂
Molecular Mass
267.32406
Exact Mass
267.00238515
Charge
0
InChI
InChI=1S/C11H9NO3S2/c1-15-8-3-2-6(4-7(8)13)5-9-10(14)12-11(16)17-9/h2-5,13H,1H3,(H,12,14,16)/b9-5+
InChIKey
PCTZLDOIVAVMME-WEVVVXLNSA-N
Canonic Smiles
COc1ccc(cc1O)/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2cc(c(cc2)OC)O)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.703089
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0776246
LogD (pH = 7.4)
1.2233377
Log P
2.2697375
Molar Refractivity
71.1138
Polarizability
26.931385
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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