Geometry & MOs

Info

ID:

320659

PubChem CID:

126662420

Reduced:

BrNSF3O3H11C16 (1)

Stoich.:

ABCD3E3F11G16 (1)

Weight, g/mol:

594.106135

ΔHf, kcal/mol:

-221.82

Dipole, Da:

5.43

IP(EA), eV:

 -9.44(-1.54)

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-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

Drug info:

PubChemData

Smile

C1CN(C2=C(C1=O)C=CC(=C2)Br)S(=O)(=O)C3=CC=CC(=C3)C(F)(F)F

DOS

IR

Vibrations