Geometry & MOs

Info

ID:

186338

PubChem CID:

77422334

Reduced:

FCl2O2N5C29H32 (1)

Stoich.:

AB2C2D5E29F32 (1)

Weight, g/mol:

648.220486

ΔHf, kcal/mol:

-94.22

Dipole, Da:

4.38

IP(EA), eV:

 -8.62(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2-benzylsulfanyl-5-chlorophenyl)methyl]-3-[1-[4-chloro-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea

Drug info:

PubChemData

Smile

C=C1CC(C2CC(CCC2N1)C3=C(N=C(N3)C(CC4=CC=CC=C4)NC(=O)NCC5=C(C(=CC=C5)Cl)F)Cl)O

DOS

IR

Vibrations