Geometry & MOs

Info

ID:	401969
PubChem CID:	135053629
Reduced:	NO2C9H9 (2)
Stoich.:	AB2C9D9 (2)
Weight, g/mol:	321.152892
ΔH_f, kcal/mol:	-116.78
Dipole, Da:	3.72
IP(EA), eV:	-9.34(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-benzyl-5-(4-fluorophenyl)-2,4-dimethylpyrrol-3-yl]ethanone

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(NC(=C1C(=O)OCC)C2=CC=C(C=C2)C#N)C

DOS

IR

Vibrations