Molecule

ID:64053

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₃S
Molecular Mass
230.28406
Exact Mass
230.07251332
Charge
0
InChI
InChI=1S/C9H14N2O3S/c1-9(2,3)14-8(13)11-7-10-4-6(5-12)15-7/h4,12H,5H2,1-3H3,(H,10,11,13)
InChIKey
LCXINUDSGSPWRO-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(s1)NC(=O)OC(C)(C)C
Isomeric Smiles
s1c(cnc1NC(=O)OC(C)(C)C)CO
Calculated Properties
JChem
Acid pKa
12.095065
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5923191
LogD (pH = 7.4)
1.5923308
Log P
1.5923394
Molar Refractivity
57.6319
Polarizability
21.792353
Polar Surface Area
71.45
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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