Geometry & MOs

Info

ID:	132533
PubChem CID:	51375448
Reduced:	BrN2O3H18C22 (1)
Stoich.:	AB2C3D18E22 (1)
Weight, g/mol:	401.186518
ΔH_f, kcal/mol:	-13.49
Dipole, Da:	2.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772960
Charge, e:	-1

Chem-info

IUPAC name:

(2S)-3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

CC(=O)C1=C(C(=O)N([C@@H]1C2=CC=C(C=C2)Br)CCC3=CNC4=CC=CC=C43)[O-]

DOS

IR

Vibrations