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80880-32-6 | 1,2-Ethanediol, acetate 3,5-dinitrobenzoate
CAS No: 80880-32-6 Catalog No: AG0056Y8 MDL No:
Product Description
Catalog Number:
AG0056Y8
Chemical Name:
1,2-Ethanediol, acetate 3,5-dinitrobenzoate
CAS Number:
80880-32-6
Molecular Formula:
C11H14N2O10
Molecular Weight:
334.2363
IUPAC Name:
acetic acid;3,5-dinitrobenzoic acid;ethane-1,2-diol
InChI:
InChI=1S/C7H4N2O6.C2H4O2.C2H6O2/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2(3)4;3-1-2-4/h1-3H,(H,10,11);1H3,(H,3,4);3-4H,1-2H2
InChI Key:
NGUZTCMCBNKQGE-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].CC(=O)O.OCCO
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.065g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
334.237g/mol
Monoisotopic Mass:
334.065g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
207A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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