Geometry & MOs

Info

ID:	41948
PubChem CID:	8147901
Reduced:	OSN3H21C22 (1)
Stoich.:	ABC3D21E22 (1)
Weight, g/mol:	403.177016
ΔH_f, kcal/mol:	36.0
Dipole, Da:	4.47
IP(EA), eV:	-8.78(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[(4-oxo-1H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)/C=C(\C#N)/C2=NC3=C(C4=C(S3)CCCC4)C(=O)N2

DOS

IR

Vibrations