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14480-19-4 | 1H-Indole, 3-methyl-, compd. with 1,3,5-trinitrobenzene (1:1)
CAS No: 14480-19-4 Catalog No: AG001K7E MDL No:
Product Description
Catalog Number:
AG001K7E
Chemical Name:
1H-Indole, 3-methyl-, compd. with 1,3,5-trinitrobenzene (1:1)
CAS Number:
14480-19-4
Molecular Formula:
C15H12N4O6
Molecular Weight:
344.2790
IUPAC Name:
3-methyl-1H-indole;1,3,5-trinitrobenzene
InChI:
InChI=1S/C9H9N.C6H3N3O6/c1-7-6-10-9-5-3-2-4-8(7)9;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2-6,10H,1H3;1-3H
InChI Key:
FGKJLPCPQCOVDD-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].Cc1c[nH]c2c1cccc2
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.076g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
344.283g/mol
Monoisotopic Mass:
344.076g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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