Geometry & MOs

Info

ID:

327566

PubChem CID:

126690355

Reduced:

N5H37C52 (1)

Stoich.:

A5B37C52 (1)

Weight, g/mol:

736.10009

ΔHf, kcal/mol:

262.89

Dipole, Da:

1.28

IP(EA), eV:

 -7.87(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[(3E,5Z)-9-(4-ethylpiperazin-1-yl)-9-oxonona-3,5-dien-1-yn-4-yl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=C(C=C3C(=C2)C4=CC=CC=C4N3C5=CC=CC(=C5)C6=NC(=NC(=N6)C7=CC=CC=C7)C8=CC=CC=C8)N(C9=CC=CC=C9)C1=CC=CC=C1

DOS

IR

Vibrations