Geometry & MOs

Info

ID:	393233
PubChem CID:	135019787
Reduced:	BrNO3C19H20 (1)
Stoich.:	ABC3D19E20 (1)
Weight, g/mol:	495.171559
ΔH_f, kcal/mol:	-113.47
Dipole, Da:	2.01
IP(EA), eV:	-8.69(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4S)-4-hydroxy-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(2-methoxyphenyl)methanone

Drug info:

PubChemData

Smile

CC(=O)N1C(C2=CC=CC3=C(C=CC1=C32)Br)CC(=O)OC(C)(C)C

DOS

IR

Vibrations