Geometry & MOs

Info

ID:	40925
PubChem CID:	8144965
Reduced:	N3O4C20H27 (1)
Stoich.:	A3B4C20D27 (1)
Weight, g/mol:	418.176681
ΔH_f, kcal/mol:	-171.25
Dipole, Da:	0.78
IP(EA), eV:	-8.64(0.01)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)CN2C(=O)[C@H](N(C2=O)C3=CC=C(C=C3)C)C

DOS

IR

Vibrations