Geometry & MOs

Info

ID:	217095
PubChem CID:	85087247
Reduced:	O5C19H24 (1)
Stoich.:	A5B19C24 (1)
Weight, g/mol:	332.10823
ΔH_f, kcal/mol:	-189.08
Dipole, Da:	2.54
IP(EA), eV:	-9.91(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(benzylsulfonylmethyl)-3-phenylbutanoic acid

Drug info:

PubChemData

Smile

CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C(C)C)C(=C)C(=O)O2

DOS

IR

Vibrations