Geometry & MOs

Info

ID:

320651

PubChem CID:

126662377

Reduced:

ClNSF2O5H28C29 (1)

Stoich.:

ABCD2E5F28G29 (1)

Weight, g/mol:

636.147269

ΔHf, kcal/mol:

-239.42

Dipole, Da:

8.62

IP(EA), eV:

 -8.83(-1.03)

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-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-pyrrolidin-1-ylpropan-1-one

Drug info:

PubChemData

Smile

CC(C)(C[C@@H]1CC2=C(C=C(C=C2)/C=C/C3=C(C=CC=C3Cl)F)N(C1)S(=O)(=O)C4=CC(=C(C=C4)F)OC)C(=O)O

DOS

IR

Vibrations