Geometry & MOs

Info

ID:

320676

PubChem CID:

126662440

Reduced:

NSF3O5C25H28 (1)

Stoich.:

ABC3D5E25F28 (1)

Weight, g/mol:

678.102604

ΔHf, kcal/mol:

-350.26

Dipole, Da:

3.36

IP(EA), eV:

 -8.6(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-4-[2-ethoxy-5-(trifluoromethyl)pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)CC2=CC3=C(C=C2)O[C@H](CN3S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F)CCC(=O)O

DOS

IR

Vibrations