Geometry & MOs

Info

ID:	122276
PubChem CID:	50800740
Reduced:	ON6C22H22 (1)
Stoich.:	AB6C22D22 (1)
Weight, g/mol:	454.172894
ΔH_f, kcal/mol:	110.97
Dipole, Da:	4.13
IP(EA), eV:	-8.42(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-(furan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

Drug info:

PubChemData

Smile

C1CC2=C(N3C(=NC(=N3)C4=CC=CO4)N=C2C1)N5CCN(CC5)C6=CC=CC=C6

DOS

IR

Vibrations