Molecule
ID:38097
General Information
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-7(10(14)15)13-9-6-4-3-5-8(9)12-11(13)16-2/h3-7H,1-2H3,(H,14,15)
InChIKey
XHNHHJSRWSRKLG-UHFFFAOYSA-N
Canonic Smiles
CSc1nc2c(n1C(C(=O)O)C)cccc2
Isomeric Smiles
c1cc2c(cc1)n(c(SC)n2)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.640763
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2919437
LogD (pH = 7.4)
-0.33134252
Log P
2.2123625
Molar Refractivity
62.6759
Polarizability
25.581833
Polar Surface Area
55.12
Rotatable Bonds
3
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
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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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