Free Chemical Databases
-
[Synonyms]
NSC382924
[Structure]
[ Properties Computed from Structure]
Molecular Weight 307.26212 [g/mol] Molecular Formula C12H13N5O5 XLogP -0.9 H-Bond Donor 1 H-Bond Acceptor 9 Rotatable Bond Count 6 Tautomer Count 27 Exact Mass 307.091669 MonoIsotopic Mass 307.091669 Topological Polar Surface Area 147 Heavy Atom Count 22 Formal Charge 0 Complexity 574 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 2 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: methyl
5-(3-amino-5-oxoimidazo[2,1-c][1,2,4]triazol-6-yl)-3-methyl-2,
4-dioxohexanoate
Canonical SMILES: CC(C1=NC2=NN=C(N2C1=O)N)C(=O)C(C)C(=O)C(=O)OC
InChI: InChI=1/C12H13N5O5/c1-4(7(18)5(2)8(19)10(21)22-3)6-9(20)17-11(13)15-16-
12(17)14-6/h4-5H,1-3H3,(H2,13,15)/f/h13H2
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