Geometry & MOs

Info

ID:

190980

PubChem CID:

78090057

Reduced:

O43C82H134 (1)

Stoich.:

A43B82C134 (1)

Weight, g/mol:

814.2005

ΔHf, kcal/mol:

-2005.01

Dipole, Da:

9.26

IP(EA), eV:

 -9.48(0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide;2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OC4COC(C(C4O)O)OC5C(C(OC(C5O)OC6C(C(COC6OC7CCC8(C(C7(C)C)CCC9(C8CC=C1C9(CCC2(C1CC(CC2)(C)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)O)O)O)O)O)O)O

DOS

IR

Vibrations