Geometry & MOs

Info

ID:	39041
PubChem CID:	8138416
Reduced:	ClN2O5H17C20 (1)
Stoich.:	AB2C5D17E20 (1)
Weight, g/mol:	401.100954
ΔH_f, kcal/mol:	-84.9
Dipole, Da:	4.09
IP(EA), eV:	-9.51(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide

Drug info:

PubChemData

Smile

CCC(=O)C1=CC=C(C=C1)OCC(=O)OCC2=NC(=NO2)C3=CC=CC=C3Cl

DOS

IR

Vibrations