Geometry & MOs

Info

ID:	306968
PubChem CID:	125264462
Reduced:	O2N3C17H19 (1)
Stoich.:	A2B3C17D19 (1)
Weight, g/mol:	349.19026
ΔH_f, kcal/mol:	-12.77
Dipole, Da:	5.6
IP(EA), eV:	-9.09(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2S,3aR,7aR)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]benzonitrile

Drug info:

PubChemData

Smile

C1CC(=O)N([C@H]2[C@H]1N(CC2)CC3=COC=C3)C4=CN=CC=C4

DOS

IR

Vibrations