Molecule

ID:40649

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂S
Molecular Mass
186.2315
Exact Mass
186.04629857
Charge
0
InChI
InChI=1S/C7H10N2O2S/c1-3-4-5(6(10)11-2)9-7(8)12-4/h3H2,1-2H3,(H2,8,9)
InChIKey
GIAXMSUPTGGVFG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1CC)N
Isomeric Smiles
c1(nc(sc1CC)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.040548
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7660682
LogD (pH = 7.4)
1.7671062
Log P
1.7671194
Molar Refractivity
46.6737
Polarizability
17.384222
Polar Surface Area
65.21
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
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Molecule Details
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References
Bioactivity
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