Geometry & MOs

Info

ID:	313860
PubChem CID:	126618233
Reduced:	SN3O6C20H21 (1)
Stoich.:	AB3C6D20E21 (1)
Weight, g/mol:	346.042356
ΔH_f, kcal/mol:	-113.79
Dipole, Da:	9.58
IP(EA), eV:	-9.19(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations