Geometry & MOs

Info

ID:	174212
PubChem CID:	75741592
Reduced:	N2O2C23H31 (1)
Stoich.:	A2B2C23D31 (1)
Weight, g/mol:	391.178846
ΔH_f, kcal/mol:	-35.79
Dipole, Da:	2.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755311
Charge, e:	1

Chem-info

IUPAC name:

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4-(4-hydroxypiperidin-1-ium-1-yl)piperidin-3-ol

Drug info:

PubChemData

Smile

C1C[NH+](CCC1O)C2CCN(CC2O)CC3=CC=C(C=C3)C4=CC=CC=C4

DOS

IR

Vibrations