Geometry & MOs

Info

ID:	178544
PubChem CID:	76346710
Reduced:	F2O4N5C21H23 (1)
Stoich.:	A2B4C5D21E23 (1)
Weight, g/mol:	417.19738
ΔH_f, kcal/mol:	-143.16
Dipole, Da:	10.47
IP(EA), eV:	-9.18(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-adamantyl)-N-[3-(2-methylsulfonylethoxy)phenyl]but-2-enamide

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CCN(CC1)C2=NC=C(C=C2)[N+](=O)[O-])NC(=O)C3=C(C=CC=C3F)F

DOS

IR

Vibrations