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Home > Nitro Compounds > 116366-13-3
116366-13-3 | Phenylalanine, 2-hydroxy-5-nitro-N-(1-oxopropyl)-
CAS No: 116366-13-3 Catalog No: AG000CB4 MDL No:
Product Description
Catalog Number:
AG000CB4
Chemical Name:
Phenylalanine, 2-hydroxy-5-nitro-N-(1-oxopropyl)-
CAS Number:
116366-13-3
Molecular Formula:
C12H14N2O6
Molecular Weight:
282.2494
IUPAC Name:
3-(2-hydroxy-5-nitrophenyl)-2-(propanoylamino)propanoic acid
InChI:
InChI=1S/C12H14N2O6/c1-2-11(16)13-9(12(17)18)6-7-5-8(14(19)20)3-4-10(7)15/h3-5,9,15H,2,6H2,1H3,(H,13,16)(H,17,18)
InChI Key:
JXEMRPILDOMZDH-UHFFFAOYSA-N
SMILES:
CCC(=O)N[C@H](C(=O)O)Cc1cc(ccc1O)[N+](=O)[O-]
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.085g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
282.252g/mol
Monoisotopic Mass:
282.085g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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