Geometry & MOs

Info

ID:	166803
PubChem CID:	74735576
Reduced:	O2N5C19H28 (1)
Stoich.:	A2B5C19D28 (1)
Weight, g/mol:	357.216475
ΔH_f, kcal/mol:	5.05
Dipole, Da:	4.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751833
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-3-[[5-[5-(furan-2-yl)-2-methylpyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

Drug info:

PubChemData

Smile

CCNC(=O)NCC1CC2CC[NH+]1CC2C3=CC(=NN3C)C4=CC=CO4

DOS

IR

Vibrations