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350511-87-4 | 4-(3-Amino-benzofuran-2-yl)-4-oxo-butyric acid
CAS No: 350511-87-4 Catalog No: AG01FA6D MDL No:
Product Description
Catalog Number:
AG01FA6D
Chemical Name:
4-(3-Amino-benzofuran-2-yl)-4-oxo-butyric acid
CAS Number:
350511-87-4
Molecular Formula:
C12H11NO4
Molecular Weight:
233.2200
IUPAC Name:
4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoic acid
InChI:
InChI=1S/C12H11NO4/c13-11-7-3-1-2-4-9(7)17-12(11)8(14)5-6-10(15)16/h1-4H,5-6,13H2,(H,15,16)
InChI Key:
NZYXZRYWWZVULL-UHFFFAOYSA-N
SMILES:
OC(=O)CCC(=O)c1oc2c(c1N)cccc2
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.069g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
233.223g/mol
Monoisotopic Mass:
233.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
93.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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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