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Home > Nitro Compounds > 828263-86-1
828263-86-1 | Valine, compd. with 2,4,6-trinitrophenol (2:1)
CAS No: 828263-86-1 Catalog No: AG004T09 MDL No:
Product Description
Catalog Number:
AG004T09
Chemical Name:
Valine, compd. with 2,4,6-trinitrophenol (2:1)
CAS Number:
828263-86-1
Molecular Formula:
C16H25N5O11
Molecular Weight:
463.3966
IUPAC Name:
(2S)-2-amino-3-methylbutanoic acid;2,4,6-trinitrophenol
InChI:
InChI=1S/C6H3N3O7.2C5H11NO2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;2*1-3(2)4(6)5(7)8/h1-2,10H;2*3-4H,6H2,1-2H3,(H,7,8)/t;2*4-/m.00/s1
InChI Key:
FKIJYTZIHZFHCG-LKZWMPDMSA-N
SMILES:
CC([C@@H](C(=O)O)N)C.CC([C@@H](C(=O)O)N)C.[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
463.155g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
463.4g/mol
Monoisotopic Mass:
463.155g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
284A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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