Molecule
ID:116222
General Information
Molecular Formula
C₁₁H₁₄N₂O₃S
Molecular Mass
254.30546
Exact Mass
254.07251332
Charge
0
InChI
InChI=1S/C11H14N2O3S/c1-6(14)13-4-3-7-8(5-13)17-10(12)9(7)11(15)16-2/h3-5,12H2,1-2H3
InChIKey
AZLWMKMOYRESGU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)sc2c1CCN(C2)C(=O)C
Isomeric Smiles
c1(c(sc2c1CCN(C2)C(=O)C)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.476809
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0848536
LogD (pH = 7.4)
1.0848538
Log P
1.0848538
Molar Refractivity
64.957
Polarizability
24.340801
Polar Surface Area
72.63
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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