Geometry & MOs

Info

ID:	40019
PubChem CID:	8143429
Reduced:	O3N4C23H25 (1)
Stoich.:	A3B4C23D25 (1)
Weight, g/mol:	404.184841
ΔH_f, kcal/mol:	-25.47
Dipole, Da:	9.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759252
Charge, e:	0

Chem-info

IUPAC name:

2-[methyl-[(4-oxo-1H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]amino]-N-(2,4,6-trimethylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)NC(=O)C[NH+](C)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3)C

DOS

IR

Vibrations