Geometry & MOs

Info

ID:	313830
PubChem CID:	126618184
Reduced:	ClSN2O4H15C17 (1)
Stoich.:	ABC2D4E15F17 (1)
Weight, g/mol:	526.213758
ΔH_f, kcal/mol:	-99.68
Dipole, Da:	3.18
IP(EA), eV:	-9.06(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (E)-4-[4-[[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfonyl]phenyl]but-2-enoate

Drug info:

PubChemData

Smile

COC(=O)/C=C/C1=CC2=C(N=C1)N(CC2)S(=O)(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations