Molecule

ID:123190

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S
Molecular Mass
233.28624
Exact Mass
233.0510496
Charge
0
InChI
InChI=1S/C12H11NO2S/c14-12(15)10-8-4-3-5-9(8)16-11(10)13-6-1-2-7-13/h1-2,6-7H,3-5H2,(H,14,15)
InChIKey
AFUGGWFQZJEYCV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c2CCCc2sc1n1cccc1
Isomeric Smiles
c1(c(c2c(s1)CCC2)C(=O)O)n1cccc1
Calculated Properties
JChem
Acid pKa
3.4956388
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.65190965
LogD (pH = 7.4)
-0.826002
Log P
2.6515
Molar Refractivity
72.1516
Polarizability
23.301844
Polar Surface Area
42.23
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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