Geometry & MOs

Info

ID:	313853
PubChem CID:	126618222
Reduced:	SN2O6C27H32 (1)
Stoich.:	AB2C6D27E32 (1)
Weight, g/mol:	362.073656
ΔH_f, kcal/mol:	-201.1
Dipole, Da:	6.97
IP(EA), eV:	-8.93(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[1-(3-fluorophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-methylprop-2-enoic acid

Drug info:

PubChemData

Smile

CC(C)(C)/C(=C\C1=CC(=CC=C1)S(=O)(=O)N2CCC3=C2N=CC(=C3)/C=C/C(=O)OC(C)(C)C)/C(=O)O

DOS

IR

Vibrations