Geometry & MOs

Info

ID:	41273
PubChem CID:	8145580
Reduced:	NO5C23H32 (1)
Stoich.:	AB5C23D32 (1)
Weight, g/mol:	401.220223
ΔH_f, kcal/mol:	-156.78
Dipole, Da:	4.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.225543
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(2S)-3-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]phenyl]butan-2-one

Drug info:

PubChemData

Smile

CC(=O)CCC1=CC=C(C=C1)OC[C@H](C[NH+](C)CC2=C(C(=CC=C2)OC)OC)O

DOS

IR

Vibrations