Molecule

ID:39675

General Information
Structure
Molecular Formula
C₇H₁₀N₂O₂S
Molecular Mass
186.2315
Exact Mass
186.04629857
Charge
0
InChI
InChI=1S/C7H10N2O2S/c1-4(2)5-6(7(10)11-3)12-9-8-5/h4H,1-3H3
InChIKey
QEDSFJZQKJPAKD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1snnc1C(C)C
Isomeric Smiles
c1(c(nns1)C(C)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.072792
LogD (pH = 7.4)
2.072792
Log P
2.072792
Molar Refractivity
45.9583
Polarizability
17.259905
Polar Surface Area
52.08
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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