Geometry & MOs

Info

ID:	365037
PubChem CID:	127316687
Reduced:	SO2N4C21H26 (1)
Stoich.:	AB2C4D21E26 (1)
Weight, g/mol:	391.237211
ΔH_f, kcal/mol:	-38.17
Dipole, Da:	3.52
IP(EA), eV:	-8.76(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(3,4-dimethylphenyl)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazol-1-yl]propanenitrile

Drug info:

PubChemData

Smile

CC1CN2CCCC2CN1C(=O)C3CSCN3C(=O)C4=CNC5=CC=CC=C54

DOS

IR

Vibrations