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252353-18-7 | 2-(Benzooxazol-2-ylsulfanyl)-propionic acid
CAS No: 252353-18-7 Catalog No: AG01EULZ MDL No:
Product Description
Catalog Number:
AG01EULZ
Chemical Name:
2-(Benzooxazol-2-ylsulfanyl)-propionic acid
CAS Number:
252353-18-7
Molecular Formula:
C10H9NO3S
Molecular Weight:
223.2484
IUPAC Name:
2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
InChI:
InChI=1S/C10H9NO3S/c1-6(9(12)13)15-10-11-7-4-2-3-5-8(7)14-10/h2-6H,1H3,(H,12,13)
InChI Key:
MWCCDEDKPAULRG-UHFFFAOYSA-N
SMILES:
OC(=O)C(Sc1nc2c(o1)cccc2)C
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.03g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
223.246g/mol
Monoisotopic Mass:
223.03g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88.6A^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 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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