Geometry & MOs

Info

ID:	81647
PubChem CID:	49854960
Reduced:	N2H12C17 (1)
Stoich.:	A2B12C17 (1)
Weight, g/mol:	385.226646
ΔH_f, kcal/mol:	109.8
Dipole, Da:	5.04
IP(EA), eV:	-8.68(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[4-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C=C(\C#N)/C2=CNC3=CC=CC=C32

DOS

IR

Vibrations