Geometry & MOs

Info

ID:	41792
PubChem CID:	8147118
Reduced:	O2N5C24H24 (1)
Stoich.:	A2B5C24D24 (1)
Weight, g/mol:	413.185175
ΔH_f, kcal/mol:	68.77
Dipole, Da:	6.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766820
Charge, e:	0

Chem-info

IUPAC name:

2-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=CC=CC=C2)C)C[NH+](C)CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations