Geometry & MOs

Info

ID:

186340

PubChem CID:

77422336

Reduced:

FCl2O2N5C30H34 (1)

Stoich.:

AB2C2D5E30F34 (1)

Weight, g/mol:

626.253895

ΔHf, kcal/mol:

-98.77

Dipole, Da:

8.54

IP(EA), eV:

 -8.93(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[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]-3-[[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)Cl)CNC(=O)NC(CC2=CC=CC=C2)C3=NC(=C(N3)C4CCC5C(C4)C(CC(=C)N5)O)Cl)F

DOS

IR

Vibrations