Geometry & MOs

Info

ID:	58171
PubChem CID:	24429258
Reduced:	NSO5C20H21 (1)
Stoich.:	ABC5D20E21 (1)
Weight, g/mol:	369.139865
ΔH_f, kcal/mol:	-129.78
Dipole, Da:	8.51
IP(EA), eV:	-8.94(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(2,4-dimethylphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3)O

DOS

IR

Vibrations