Molecule
ID:121310
General Information
Molecular Formula
C₇H₁₀N₂O₂S
Molecular Mass
186.2315
Exact Mass
186.04629857
Charge
0
InChI
InChI=1S/C7H10N2O2S/c1-3(2)5-4(6(10)11)9-7(8)12-5/h3H,1-2H3,(H2,8,9)(H,10,11)
InChIKey
OTIUHHMZMCCWCU-UHFFFAOYSA-N
Canonic Smiles
Nc1sc(c(n1)C(=O)O)C(C)C
Isomeric Smiles
c1(c(sc(n1)N)C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3856385
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.14456812
LogD (pH = 7.4)
-1.3767017
Log P
1.3649179
Molar Refractivity
46.3762
Polarizability
17.149065
Polar Surface Area
76.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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