Geometry & MOs

Info

ID:

320634

PubChem CID:

126662230

Reduced:

ClNSF3O6H21C26 (1)

Stoich.:

ABCD3E6F21G26 (1)

Weight, g/mol:

599.079249

ΔHf, kcal/mol:

-318.63

Dipole, Da:

6.83

IP(EA), eV:

 -8.78(-1.22)

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-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

Drug info:

PubChemData

Smile

C1C(OC2=C(N1S(=O)(=O)C3=CC=CC(=C3)OC(F)F)C=C(C=C2)/C=C/C4=C(C=CC=C4Cl)F)CCC(=O)O

DOS

IR

Vibrations