Geometry & MOs

Info

ID:

186339

PubChem CID:

77422335

Reduced:

OSCl2N6C34H38 (1)

Stoich.:

ABC2D6E34F38 (1)

Weight, g/mol:

585.207359

ΔHf, kcal/mol:

45.99

Dipole, Da:

2.11

IP(EA), eV:

 -8.41(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(6-chloro-2-fluoro-3-methylphenyl)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

CC1C2CCC(CC2NN1)C3=C(N=C(N3)C(CC4=CC=CC=C4)NC(=O)NCC5=C(C=CC(=C5)Cl)SCC6=CC=CC=C6)Cl

DOS

IR

Vibrations