Geometry & MOs

Info

ID:	365706
PubChem CID:	127318431
Reduced:	SN2O4C20H26 (1)
Stoich.:	AB2C4D20E26 (1)
Weight, g/mol:	393.172228
ΔH_f, kcal/mol:	-147.16
Dipole, Da:	6.47
IP(EA), eV:	-9.17(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

Drug info:

PubChemData

Smile

C1CC2=C(C1)C=C(C=C2)S(=O)(=O)N3CCN(CC3)C(=O)C4CC5CCC4O5

DOS

IR

Vibrations