Geometry & MOs

Info

ID:	165162
PubChem CID:	74508621
Reduced:	ClFO3N4C21H27 (1)
Stoich.:	ABC3D4E21F27 (1)
Weight, g/mol:	394.227671
ΔH_f, kcal/mol:	-140.57
Dipole, Da:	5.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753328
Charge, e:	1

Chem-info

IUPAC name:

1-cyclopropyl-3-[1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]thiourea

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)CCC2CNC(=O)C3[NH+]2CC(C3)NC(=O)C4=CC(=C(C=C4)F)Cl

DOS

IR

Vibrations