Molecule

ID:34160

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂S
Molecular Mass
186.2315
Exact Mass
186.04629857
Charge
0
InChI
InChI=1S/C7H10N2O2S/c1-11-4-5-3-6(10)9-7(8-5)12-2/h3H,4H2,1-2H3,(H,8,9,10)
InChIKey
OWIFCBBLFPQMSJ-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(O)nc(n1)SC
Isomeric Smiles
n1c(nc(cc1O)COC)SC
Calculated Properties
JChem
Acid pKa
11.905415
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6048753
LogD (pH = 7.4)
1.604866
Log P
1.6048795
Molar Refractivity
48.7665
Polarizability
18.472572
Polar Surface Area
55.24
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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