Geometry & MOs

Info

ID:

320641

PubChem CID:

126662280

Reduced:

NSF3O3C18H18 (1)

Stoich.:

ABC3D3E18F18 (1)

Weight, g/mol:

599.079249

ΔHf, kcal/mol:

-251.82

Dipole, Da:

4.92

IP(EA), eV:

 -8.78(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

Drug info:

PubChemData

Smile

C[C@H](COC1=C(C=C(C=N1)C(F)(F)F)SCC2=CC=CC=C2)OC(=O)C

DOS

IR

Vibrations