Molecule

ID:18838

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂S
Molecular Mass
197.25414
Exact Mass
197.0510496
Charge
0
InChI
InChI=1S/C9H11NO2S/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8/h1-4,10H2,(H,11,12)
InChIKey
WYOLDVOOOYZSJM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(N)sc2c1CCCC2
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.174195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6398966
LogD (pH = 7.4)
-0.06781359
Log P
2.9830344
Molar Refractivity
51.7006
Polarizability
19.000706
Polar Surface Area
63.32
Rotatable Bonds
1
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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