Geometry & MOs

Info

ID:	313851
PubChem CID:	126618220
Reduced:	SN3O6H13C16 (1)
Stoich.:	AB3C6D13E16 (1)
Weight, g/mol:	364.028456
ΔH_f, kcal/mol:	-88.92
Dipole, Da:	4.67
IP(EA), eV:	-9.46(-2.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[1-(4-chlorophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C1CN(C2=C1C=C(C=N2)/C=C/C(=O)O)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations