Free Chemical Databases
-
[Synonyms]
NSC100891
[Structure]
[ Properties Computed from Structure]
Molecular Weight 345.30856 [g/mol] Molecular Formula C12H19N5O7 H-Bond Donor 3 H-Bond Acceptor 9 Rotatable Bond Count 5 Tautomer Count 5 Exact Mass 345.128448 MonoIsotopic Mass 345.128448 Topological Polar Surface Area 188 Heavy Atom Count 24 Formal Charge 0 Complexity 329 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 2
[ Descriptors Computed from Structure]
IUPAC Name: N-propylpropane-1,3-diamine; 2,4,6-trinitrophenol
Canonical SMILES: CCCNCCCN.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1/C6H3N3O7.C6H16N2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-2-
5-8-6-3-4-7/h1-2,10H;8H,2-7H2,1H3
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