Geometry & MOs

Info

ID:	132340
PubChem CID:	51345564
Reduced:	ClN3O3H16C18 (1)
Stoich.:	AB3C3D16E18 (1)
Weight, g/mol:	258.071451
ΔH_f, kcal/mol:	-18.59
Dipole, Da:	2.46
IP(EA), eV:	-9.64(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-phenyl-3-phenylsulfanylpropanoic acid

Drug info:

PubChemData

Smile

CN(CC1=NC(=NO1)C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3Cl

DOS

IR

Vibrations