Geometry & MOs

Info

ID:	393739
PubChem CID:	135021585
Reduced:	SO2C18H18 (1)
Stoich.:	AB2C18D18 (1)
Weight, g/mol:	413.162708
ΔH_f, kcal/mol:	6.69
Dipole, Da:	5.95
IP(EA), eV:	-9.7(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,2S,3R)-2-benzoyl-3-(1-nitroethyl)-2,3-dihydro-1H-inden-1-yl]-1-phenylethanone

Drug info:

PubChemData

Smile

C#CCCCCC1=C2CC3=CC=CC=C3CC2=CS1(=O)=O

DOS

IR

Vibrations