Geometry & MOs

Info

ID:	182102
PubChem CID:	76841792
Reduced:	F5N5H16C20 (1)
Stoich.:	A5B5C16D20 (1)
Weight, g/mol:	508.276216
ΔH_f, kcal/mol:	-119.06
Dipole, Da:	2.03
IP(EA), eV:	-8.58(-2.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,6-difluoro-2-(6-phenylmethoxy-1,2,3a,4,5,6,7,7a-octahydroindazol-3-ylidene)-5-(4-propan-2-ylpiperazin-1-yl)benzimidazole

Drug info:

PubChemData

Smile

C1CN(CCC1(F)F)C2=CC3=NC(=C4C5C=CC(=CC5=NN4)C(F)(F)F)N=C3C=C2

DOS

IR

Vibrations