Geometry & MOs

Info

ID:	39951
PubChem CID:	8143252
Reduced:	O4N5C19H28 (1)
Stoich.:	A4B5C19D28 (1)
Weight, g/mol:	421.18758
ΔH_f, kcal/mol:	-123.32
Dipole, Da:	9.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760902
Charge, e:	1

Chem-info

IUPAC name:

[2-(2-methoxyanilino)-2-oxoethyl]-[(4-oxo-1H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-propylazanium

Drug info:

PubChemData

Smile

CCCCNC(=O)NC(=O)C[NH+](CCOC)CC1=NC(=O)C2=CC=CC=C2N1

DOS

IR

Vibrations