Geometry & MOs

Info

ID:	30664
PubChem CID:	841644
Reduced:	SN2O3C18H20 (1)
Stoich.:	AB2C3D18E20 (1)
Weight, g/mol:	293.148789
ΔH_f, kcal/mol:	-70.36
Dipole, Da:	6.27
IP(EA), eV:	-9.16(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,5-dimethyl-4-nitropyrazol-3-yl)methanone

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=CS2)C(=O)N3CCN(CC3)C(=O)C4=CC=CO4

DOS

IR

Vibrations