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164659-62-5 | 2-(1H-Indol-3-ylsulfanyl)-butyric acid
CAS No: 164659-62-5 Catalog No: AG01FCST MDL No:
Product Description
Catalog Number:
AG01FCST
Chemical Name:
2-(1H-Indol-3-ylsulfanyl)-butyric acid
CAS Number:
164659-62-5
Molecular Formula:
C12H13NO2S
Molecular Weight:
235.3021
IUPAC Name:
2-(1H-indol-3-ylsulfanyl)butanoic acid
InChI:
InChI=1S/C12H13NO2S/c1-2-10(12(14)15)16-11-7-13-9-6-4-3-5-8(9)11/h3-7,10,13H,2H2,1H3,(H,14,15)
InChI Key:
KLZVWSGAPZREFX-UHFFFAOYSA-N
SMILES:
CCC(C(=O)O)Sc1c[nH]c2c1cccc2
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.067g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
235.301g/mol
Monoisotopic Mass:
235.067g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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