Geometry & MOs

Info

ID:	313865
PubChem CID:	126618238
Reduced:	O3N7C26H33 (1)
Stoich.:	A3B7C26D33 (1)
Weight, g/mol:	411.125277
ΔH_f, kcal/mol:	-12.22
Dipole, Da:	7.44
IP(EA), eV:	-8.0(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)CCCNC1=CC(=C(C=C1N)NC2=NC=CC(=N2)OC3CN(C3)C(=O)C4=CC=CC=C4)OC

DOS

IR

Vibrations