Geometry & MOs

Info

ID:	313858
PubChem CID:	126618231
Reduced:	SN3O6C20H21 (1)
Stoich.:	AB3C6D20E21 (1)
Weight, g/mol:	431.115107
ΔH_f, kcal/mol:	-110.83
Dipole, Da:	3.58
IP(EA), eV:	-9.34(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (E)-3-[1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate

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