Geometry & MOs

Info

ID:	444860
PubChem CID:	135263763
Reduced:	BrSN2O3C28H29 (1)
Stoich.:	ABC2D3E28F29 (1)
Weight, g/mol:	532.99062
ΔH_f, kcal/mol:	-20.09
Dipole, Da:	7.14
IP(EA), eV:	-8.36(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl] carbamate

Drug info:

PubChemData

Smile

CC(COC1=CC=C(C=C1)OC2=C(SC3=C2C=CC(=C3)OC)C4=CC=C(C=C4)Br)N5CCNCC5

DOS

IR

Vibrations