Geometry & MOs

Info

ID:	194971
PubChem CID:	78614751
Reduced:	NOC8H10 (3)
Stoich.:	ABC8D10 (3)
Weight, g/mol:	404.233802
ΔH_f, kcal/mol:	-26.57
Dipole, Da:	6.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.998523
Charge, e:	1

Chem-info

IUPAC name:

[1-(4-butylphenyl)-2-methylpropyl]-[(4-oxo-4aH-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C[NH+](CC2=NC(=O)C3=CC(C(=CC3=N2)OC)OC)C4CC4

DOS

IR

Vibrations