Geometry & MOs

Info

ID:

186337

PubChem CID:

77422142

Reduced:

F3O6N9C45H52 (1)

Stoich.:

A3B6C9D45E52 (1)

Weight, g/mol:

571.191709

ΔHf, kcal/mol:

-330.62

Dipole, Da:

7.11

IP(EA), eV:

 -8.56(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[4-chloro-5-(4-hydroxy-2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CC(CC1C2=NC3=C(N2)C=C(C=C3)C4CCC(N4C5=CC=C(C=C5)F)C6=CC7=C(C=C6)N=C(N7)C8CC(CN8C(=O)C(C(C)C)NC(=O)OC)F)F)NC(=O)O

DOS

IR

Vibrations