Geometry & MOs

Info

ID:	313829
PubChem CID:	126618169
Reduced:	BrClO10H26C29 (1)
Stoich.:	ABC10D26E29 (1)
Weight, g/mol:	378.044106
ΔH_f, kcal/mol:	-352.25
Dipole, Da:	0.72
IP(EA), eV:	-9.32(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)OC[C@H]2[C@H]([C@](C(O2)C3=C(C=CC(=C3)OC)C(=O)O)(Cl)Br)C4=C(C=CC(=C4)OC)C(=O)O

DOS

IR

Vibrations