Geometry & MOs

Info

ID:

320684

PubChem CID:

126662505

Reduced:

ClSN2O3F4H23C27 (1)

Stoich.:

ABC2D3E4F23G27 (1)

Weight, g/mol:

619.065491

ΔHf, kcal/mol:

-273.5

Dipole, Da:

3.45

IP(EA), eV:

 -8.82(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

Drug info:

PubChemData

Smile

C/C(=C\C1=CC2=C(C[C@@H](CN2S(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)NC(=O)C)C=C1)/C4=C(C=CC=C4Cl)F

DOS

IR

Vibrations