Molecule
ID:21520
General Information
Molecular Formula
C₉H₁₁NO₂S
Molecular Mass
197.25414
Exact Mass
197.0510496
Charge
0
InChI
InChI=1S/C9H11NO2S/c1-12-9(11)7-5-3-2-4-6(5)13-8(7)10/h2-4,10H2,1H3
InChIKey
XUKGZPUAFGAYHC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)sc2c1CCC2
Isomeric Smiles
c1(c(sc2c1CCC2)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.6219
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8843596
LogD (pH = 7.4)
2.8843596
Log P
2.8843596
Molar Refractivity
51.8687
Polarizability
19.24088
Polar Surface Area
52.32
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
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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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