Geometry & MOs

Info

ID:	136076
PubChem CID:	51974966
Reduced:	N2O4H17C21 (1)
Stoich.:	A2B4C17D21 (1)
Weight, g/mol:	430.262028
ΔH_f, kcal/mol:	-45.63
Dipole, Da:	17.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.830706
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-(4-benzylpiperazin-1-yl)-3-(2,2-diphenylethoxy)propan-2-ol

Drug info:

PubChemData

Smile

COC1=CC=CC=C1[C@H]2CC(=O)NC3=C2N(C=C3C(=O)[O-])C4=CC=CC=C4

DOS

IR

Vibrations