Geometry & MOs

Info

ID:

128286

PubChem CID:

51037662

Reduced:

ClON6H19C21 (1)

Stoich.:

ABC6D19E21 (1)

Weight, g/mol:

650.09047

ΔHf, kcal/mol:

119.78

Dipole, Da:

2.19

IP(EA), eV:

 -8.85(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)C/C=C/C(=O)NC1=NC=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)Cl)C#C

DOS

IR

Vibrations