Molecule

ID:90017

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂S
Molecular Mass
186.2315
Exact Mass
186.04629857
Charge
0
InChI
InChI=1S/C7H10N2O2S/c1-10-5-4-6(11-2)9-7(8-5)12-3/h4H,1-3H3
InChIKey
URSYQIBBJXLQBW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)SC
Isomeric Smiles
n1c(nc(cc1OC)OC)SC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.230285
LogD (pH = 7.4)
2.230311
Log P
2.2303112
Molar Refractivity
48.9806
Polarizability
18.5339
Polar Surface Area
44.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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