Geometry & MOs

Info

ID:	166701
PubChem CID:	74723240
Reduced:	SCl2N2O3H13C19 (1)
Stoich.:	AB2C2D3E13F19 (1)
Weight, g/mol:	505.20871
ΔH_f, kcal/mol:	4.71
Dipole, Da:	16.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.888353
Charge, e:	-1

Chem-info

IUPAC name:

(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

Drug info:

PubChemData

Smile

CCN1C(=O)C(=CC2=C(C=C(C=C2)Cl)Cl)SC1=NC3=CC=CC(=C3)C(=O)[O-]

DOS

IR

Vibrations