Geometry & MOs

Info

ID:	240405
PubChem CID:	93578225
Reduced:	BrNSO4C21H26 (1)
Stoich.:	ABCD4E21F26 (1)
Weight, g/mol:	445.246438
ΔH_f, kcal/mol:	-130.39
Dipole, Da:	7.53
IP(EA), eV:	-9.15(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-(3-methylphenoxy)-3-[[(2S)-oxolan-2-yl]methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propan-2-ol

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)OC[C@H](CN(CC2=CC(=CC=C2)Br)[C@@H]3CCS(=O)(=O)C3)O

DOS

IR

Vibrations