Geometry & MOs

Info

ID:	39967
PubChem CID:	8143296
Reduced:	N3O4H21C23 (1)
Stoich.:	A3B4C21D23 (1)
Weight, g/mol:	398.05041
ΔH_f, kcal/mol:	-54.47
Dipole, Da:	9.0
IP(EA), eV:	-8.85(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@@H](N(C1)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3)C5=CC6=C(C=C5)OCCO6

DOS

IR

Vibrations