Geometry & MOs

Info

ID:	194894
PubChem CID:	78605611
Reduced:	NO3C19H24 (1)
Stoich.:	AB3C19D24 (1)
Weight, g/mol:	352.131074
ΔH_f, kcal/mol:	-110.44
Dipole, Da:	3.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761464
Charge, e:	0

Chem-info

IUPAC name:

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCC1(C2CCC1(C(C2)(C(=O)[O-])NC(=O)C3=CC=CC=C3)C)C

DOS

IR

Vibrations