Geometry & MOs

Info

ID:	41690
PubChem CID:	8146832
Reduced:	O2N3C24H28 (1)
Stoich.:	A2B3C24D28 (1)
Weight, g/mol:	389.210327
ΔH_f, kcal/mol:	7.52
Dipole, Da:	7.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762874
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(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