Molecule

ID:101349

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c11-7-8-1-2-9(13-8)10-3-5-12-6-4-10/h1-2,11H,3-7H2
InChIKey
ARHCBVQYTBJJPS-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(s1)N1CCOCC1
Isomeric Smiles
c1(sc(cc1)CO)N1CCOCC1
Calculated Properties
JChem
Acid pKa
14.747351
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1743168
LogD (pH = 7.4)
1.1743168
Log P
1.1743168
Molar Refractivity
52.4268
Polarizability
19.943153
Polar Surface Area
32.7
Rotatable Bonds
2
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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