Geometry & MOs

Info

ID:	399098
PubChem CID:	135037754
Reduced:	NSO6C12H15 (1)
Stoich.:	ABC6D12E15 (1)
Weight, g/mol:	246.125594
ΔH_f, kcal/mol:	-233.31
Dipole, Da:	8.77
IP(EA), eV:	-10.44(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-2-acetyl-4-(4-methylphenyl)but-3-enoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2[C@H]([C@H](OC2=O)CO)O

DOS

IR

Vibrations