Free Chemical Databases
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[Synonyms]
[Structure]
[ Properties Computed from Structure]
Molecular Weight 258.27916 [g/mol] Molecular Formula C12H14N6O XLogP 0.2 H-Bond Donor 2 H-Bond Acceptor 6 Rotatable Bond Count 5 Tautomer Count 9 Exact Mass 258.122909 MonoIsotopic Mass 258.122909 Topological Polar Surface Area 99.7 Heavy Atom Count 19 Formal Charge 0 Complexity 328 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 5-(methyl-(phenylmethyl)amino)diazenyl-3H-imidazole-4-carboxamide
Canonical SMILES: CN(CC1=CC=CC=C1)N=NC2=C(NC=N2)C(=O)N
InChI: InChI=1/C12H14N6O/c1-18(7-9-5-3-2-4-6-9)17-16-12-10(11(13)19)14-8-15-12/
h2-6,8H,7H2,1H3,(H2,13,19)(H,14,15)/b17-16+/f/h14H,13H2
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