Geometry & MOs

Info

ID:	165618
PubChem CID:	74576190
Reduced:	ClO2N4C21H30 (1)
Stoich.:	AB2C4D21E30 (1)
Weight, g/mol:	468.26376
ΔH_f, kcal/mol:	-50.24
Dipole, Da:	8.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.786402
Charge, e:	0

Chem-info

IUPAC name:

1-[5-[5-(furan-2-yl)-2-methylpyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine

Drug info:

PubChemData

Smile

CC1=C[NH2+]C(=N1)CN2CCC(CC2)OC3=C(C=C(C=C3)Cl)C(=O)NC(C)(C)C

DOS

IR

Vibrations