Geometry & MOs

Info

ID:

128233

PubChem CID:

51036819

Reduced:

BrClO3N9H26C27 (1)

Stoich.:

ABC3D9E26F27 (1)

Weight, g/mol:

738.96882

ΔHf, kcal/mol:

164.71

Dipole, Da:

11.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.792215

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]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium;bromide

Drug info:

PubChemData

Smile

CC#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)Cl)[N+](=O)[O-]

DOS

IR

Vibrations