Geometry & MOs

Info

ID:	240383
PubChem CID:	93578075
Reduced:	BrNSO4C21H26 (1)
Stoich.:	ABCD4E21F26 (1)
Weight, g/mol:	479.197774
ΔH_f, kcal/mol:	-134.42
Dipole, Da:	3.5
IP(EA), eV:	-8.74(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations