Geometry & MOs

Info

ID:	134054
PubChem CID:	51634001
Reduced:	N3O3C23H40 (1)
Stoich.:	A3B3C23D40 (1)
Weight, g/mol:	405.299142
ΔH_f, kcal/mol:	-89.22
Dipole, Da:	2.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763987
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-4-[(3,4-dimethoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol

Drug info:

PubChemData

Smile

CC(C)[NH+]1CCC(CC1)N2CCN(C[C@@H]2CCO)CC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations