Geometry & MOs

Info

ID:	40091
PubChem CID:	8143549
Reduced:	OS2N4C19H20 (1)
Stoich.:	AB2C4D19E20 (1)
Weight, g/mol:	396.171202
ΔH_f, kcal/mol:	77.45
Dipole, Da:	3.26
IP(EA), eV:	-8.28(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(R)-(4-methylphenyl)-phenylmethyl]-[(4-oxo-1H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=S)SC(=N2)NC3=CC=C(C=C3)OC4=CC=CC=C4

DOS

IR

Vibrations