Geometry & MOs

Info

ID:	365140
PubChem CID:	127316924
Reduced:	ClSO2N3C18H22 (1)
Stoich.:	ABC2D3E18F22 (1)
Weight, g/mol:	327.169525
ΔH_f, kcal/mol:	-79.77
Dipole, Da:	2.28
IP(EA), eV:	-8.75(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one

Drug info:

PubChemData

Smile

CC1CN2CCCC2CN1C(=O)CC3C(=O)NC4=C(S3)C=CC(=C4)Cl

DOS

IR

Vibrations