Geometry & MOs

Info

ID:	41692
PubChem CID:	8146834
Reduced:	BrSN4C18H20 (1)
Stoich.:	ABC4D18E20 (1)
Weight, g/mol:	390.218152
ΔH_f, kcal/mol:	103.26
Dipole, Da:	3.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.110065
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-[(4-oxo-1H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1)CN2C(=S)N=C(N2)C3=CC=CC=C3Br

DOS

IR

Vibrations