Geometry & MOs

Info

ID:	132530
PubChem CID:	51375434
Reduced:	ClNO3H21C22 (1)
Stoich.:	ABC3D21E22 (1)
Weight, g/mol:	387.170868
ΔH_f, kcal/mol:	-50.23
Dipole, Da:	4.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769696
Charge, e:	-1

Chem-info

IUPAC name:

(2R)-3-acetyl-2-(4-ethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)C1=C(C(=O)N([C@@H]1C2=CC=CC=C2Cl)CC3=CC=CC=C3)[O-]

DOS

IR

Vibrations