Geometry & MOs

Info

ID:	41321
PubChem CID:	8145657
Reduced:	O2N3C25H30 (1)
Stoich.:	A2B3C25D30 (1)
Weight, g/mol:	403.225977
ΔH_f, kcal/mol:	2.79
Dipole, Da:	7.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758196
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H](C)C1=CC=C(C=C1)[C@H](C(C)C)[NH2+]CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations