Geometry & MOs

Info

ID:	194045
PubChem CID:	78472749
Reduced:	NSO3C23H31 (1)
Stoich.:	ABC3D23E31 (1)
Weight, g/mol:	234.089209
ΔH_f, kcal/mol:	-129.96
Dipole, Da:	4.79
IP(EA), eV:	-8.96(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

2-methyl-3-(1-phenylethyl)butanedioate

Drug info:

PubChemData

Smile

CCCCC1=CC=C(S1)C2C3C(=NC(=C2C(=O)OCC)C)CC(CC3=O)(C)C

DOS

IR

Vibrations