Geometry & MOs

Info

ID:	150960
PubChem CID:	53790657
Reduced:	NO6C17H21 (1)
Stoich.:	AB6C17D21 (1)
Weight, g/mol:	411.036578
ΔH_f, kcal/mol:	-226.5
Dipole, Da:	6.44
IP(EA), eV:	-8.55(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanylmethyl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC2=C(C=CC3=CC=CC=C32)O

DOS

IR

Vibrations