Geometry & MOs

Info

ID:	133985
PubChem CID:	51622188
Reduced:	OF2N4C21H31 (1)
Stoich.:	AB2C4D21E31 (1)
Weight, g/mol:	398.256943
ΔH_f, kcal/mol:	-80.24
Dipole, Da:	3.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829442
Charge, e:	0

Chem-info

IUPAC name:

2-[(2R)-1,4-bis[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol

Drug info:

PubChemData

Smile

CC(C)CC1=NNC(=C1)C[NH+]2CCN([C@@H](C2)CCO)CC3=CC(=C(C=C3)F)F

DOS

IR

Vibrations