Molecule

ID:40494

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂S
Molecular Mass
186.2315
Exact Mass
186.04629857
Charge
0
InChI
InChI=1S/C7H10N2O2S/c1-4-5(2-3-10)6(11)9-7(12)8-4/h10H,2-3H2,1H3,(H2,8,9,11,12)
InChIKey
ADOJVBUVXRZBHE-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(C)nc([nH]c1=O)S
Isomeric Smiles
[nH]1c(=O)c(c(nc1S)C)CCO
Calculated Properties
JChem
Acid pKa
6.7059917
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.059061106
LogD (pH = 7.4)
-0.55853105
Log P
0.08334073
Molar Refractivity
49.3239
Polarizability
18.340322
Polar Surface Area
61.69
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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