Geometry & MOs

Info

ID:	40119
PubChem CID:	8143595
Reduced:	SO2N3C11H13 (1)
Stoich.:	AB2C3D11E13 (1)
Weight, g/mol:	412.06606
ΔH_f, kcal/mol:	11.51
Dipole, Da:	4.9
IP(EA), eV:	-8.74(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=S)OC(=N2)C3=CC=CO3

DOS

IR

Vibrations