Geometry & MOs

Info

ID:	391781
PubChem CID:	135009498
Reduced:	BrNO2H16C17 (1)
Stoich.:	ABC2D16E17 (1)
Weight, g/mol:	321.127289
ΔH_f, kcal/mol:	-38.93
Dipole, Da:	3.02
IP(EA), eV:	-8.54(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(2S)-3-acetyl-2-methoxycarbonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-dimethylsulfanium

Drug info:

PubChemData

Smile

CC1C(=O)N(C2=C(O1)C=C(C=C2)C)CC3=CC=CC=C3Br

DOS

IR

Vibrations