Geometry & MOs

Info

ID:	365451
PubChem CID:	127317850
Reduced:	ClN3O3C19H26 (1)
Stoich.:	AB3C3D19E26 (1)
Weight, g/mol:	353.221561
ΔH_f, kcal/mol:	-112.72
Dipole, Da:	3.45
IP(EA), eV:	-8.62(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

Drug info:

PubChemData

Smile

CC1CN2CCCC2CN1C(=O)NCCC3=CC4=C(C(=C3)Cl)OCCO4

DOS

IR

Vibrations