Geometry & MOs

Info

ID:

180172

PubChem CID:

76589310

Reduced:

CuN4O8H29C48 (1)

Stoich.:

AB4C8D29E48 (1)

Weight, g/mol:

477.21562

ΔHf, kcal/mol:

124.39

Dipole, Da:

17.3

IP(EA), eV:

 -8.31(-2.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[6-[(2-chlorophenyl)methylamino]-5-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]-1H-indazol-3-amine

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)[O-])C8=CC=C(C=C8)C(=O)O)C9=CC=C(C=C9)C(=O)O)N3)C(=O)O.[Cu+]

DOS

IR

Vibrations