Geometry & MOs

Info

ID:	79582
PubChem CID:	49829606
Reduced:	ClSN3O3C21H27 (1)
Stoich.:	ABC3D3E21F27 (1)
Weight, g/mol:	404.158351
ΔH_f, kcal/mol:	-80.51
Dipole, Da:	6.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753474
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-(4-acetyloxyphenyl)-5-butyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CCCNC(=O)CN(C2=CC(=CC=C2)Cl)S(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations