Geometry & MOs

Info

ID:	41314
PubChem CID:	8145648
Reduced:	FO3N4C16H20 (1)
Stoich.:	AB3C4D16E20 (1)
Weight, g/mol:	404.233802
ΔH_f, kcal/mol:	-113.44
Dipole, Da:	10.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770246
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-[(4-oxo-1H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CCN1C(=O)C(=O)N(C1=O)C[NH+]2CCN(CC2)C3=CC=C(C=C3)F

DOS

IR

Vibrations