Geometry & MOs

Info

ID:	40929
PubChem CID:	8144972
Reduced:	N4H22C23 (1)
Stoich.:	A4B22C23 (1)
Weight, g/mol:	418.176681
ΔH_f, kcal/mol:	98.86
Dipole, Da:	10.12
IP(EA), eV:	-8.64(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2R)-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

CCC1=C(N2C3=CC=CC=C3N=C2C(=C1C)C#N)NC4=CC(=C(C=C4)C)C

DOS

IR

Vibrations