Geometry & MOs

Info

ID:	313832
PubChem CID:	126618195
Reduced:	SN3O6C20H20 (1)
Stoich.:	AB3C6D20E20 (1)
Weight, g/mol:	379.039355
ΔH_f, kcal/mol:	-62.06
Dipole, Da:	8.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780340
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[1-(3-chlorophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-hydroxyprop-2-enamide

Drug info:

PubChemData

Smile

CC(C)(C)/C(=C/C1=CC2=C(N=C1)N(CC2)S(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-])/C(=O)[O-]

DOS

IR

Vibrations