Geometry & MOs

Info

ID:

164955

PubChem CID:

74478397

Reduced:

NSO6C20H20 (1)

Stoich.:

ABC6D20E20 (1)

Weight, g/mol:

403.108959

ΔHf, kcal/mol:

-126.53

Dipole, Da:

4.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.778701

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-[3-(2-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1C=CC(=O)C2=CC=C(C=C2)S(=O)(=O)NCCC(=O)[O-]

DOS

IR

Vibrations