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100061-23-2 | Benzenepropanoic acid, β-(acetylamino)-4-nitro-
CAS No: 100061-23-2 Catalog No: AG0000SA MDL No:MFCD00508188
Product Description
Catalog Number:
AG0000SA
Chemical Name:
Benzenepropanoic acid, β-(acetylamino)-4-nitro-
CAS Number:
100061-23-2
Molecular Formula:
C11H12N2O5
Molecular Weight:
252.2234
MDL Number:
MFCD00508188
IUPAC Name:
3-acetamido-3-(4-nitrophenyl)propanoic acid
InChI:
InChI=1S/C11H12N2O5/c1-7(14)12-10(6-11(15)16)8-2-4-9(5-3-8)13(17)18/h2-5,10H,6H2,1H3,(H,12,14)(H,15,16)
InChI Key:
IGXJPNSMMOYCOC-UHFFFAOYSA-N
SMILES:
OC(=O)CC(c1ccc(cc1)[N+](=O)[O-])NC(=O)C
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.075g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
252.226g/mol
Monoisotopic Mass:
252.075g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| 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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