Geometry & MOs

Info

ID:	69980
PubChem CID:	47206294
Reduced:	SN2O5C11H16 (1)
Stoich.:	AB2C5D11E16 (1)
Weight, g/mol:	312.069927
ΔH_f, kcal/mol:	-106.7
Dipole, Da:	7.94
IP(EA), eV:	-9.79(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)[N+](=O)[O-])S(=O)(=O)NCCCOC

DOS

IR

Vibrations