Molecule
ID:35409
General Information
Molecular Formula
C₁₂H₁₆N₂O₃S
Molecular Mass
268.33204
Exact Mass
268.08816338
Charge
0
InChI
InChI=1S/C12H16N2O3S/c1-3-17-12(16)10-8-4-5-14(7(2)15)6-9(8)18-11(10)13/h3-6,13H2,1-2H3
InChIKey
ZBZSPXFRUVXRKH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc2c1CCN(C2)C(=O)C
Isomeric Smiles
c1(c(sc2c1CCN(C2)C(=O)C)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.469835
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4416617
LogD (pH = 7.4)
1.4416617
Log P
1.4416617
Molar Refractivity
69.7056
Polarizability
26.165598
Polar Surface Area
72.63
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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