Geometry & MOs

Info

ID:	313844
PubChem CID:	126618212
Reduced:	SN2O5C21H24 (1)
Stoich.:	AB2C5D21E24 (1)
Weight, g/mol:	416.140593
ΔH_f, kcal/mol:	-148.18
Dipole, Da:	5.64
IP(EA), eV:	-9.0(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (E)-3-[1-(3-methoxyphenyl)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=CC(=C3)OC)/C(=O)O

DOS

IR

Vibrations