Geometry & MOs

Info

ID:

128235

PubChem CID:

51036821

Reduced:

Br2O3N9C25H26 (1)

Stoich.:

A2B3C9D25E26 (1)

Weight, g/mol:

752.98447

ΔHf, kcal/mol:

119.31

Dipole, Da:

12.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.792697

Charge, e:

 0

Chem-info

IUPAC name:

[(E)-4-[[4-(3,4-dibromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium;bromide

Drug info:

PubChemData

Smile

CC1=NC(=C(N1C)C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Br)Br)[N+](=O)[O-]

DOS

IR

Vibrations