Geometry & MOs

Info

ID:	133237
PubChem CID:	51496710
Reduced:	NO4C25H28 (1)
Stoich.:	AB4C25D28 (1)
Weight, g/mol:	405.194008
ΔH_f, kcal/mol:	-74.35
Dipole, Da:	3.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.117946
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-methoxyphenyl)phenyl]methyl]amino]propan-2-ol

Drug info:

PubChemData

Smile

C[C@H](C[NH+](CC1=CC(=CC=C1)C2=CC=C(C=C2)OC)CC3=CC4=C(C=C3)OCO4)O

DOS

IR

Vibrations