Geometry & MOs

Info

ID:

164960

PubChem CID:

74478402

Reduced:

NSO8C21H22 (1)

Stoich.:

ABC8D21E22 (1)

Weight, g/mol:

449.114438

ΔHf, kcal/mol:

-193.79

Dipole, Da:

5.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.778732

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1C=CC(=O)C2=CC=C(C=C2)S(=O)(=O)NCCC(=O)[O-])OC)OC

DOS

IR

Vibrations