Geometry & MOs

Info

ID:	66249
PubChem CID:	46500627
Reduced:	F2O2N3H19C21 (1)
Stoich.:	A2B2C3D19E21 (1)
Weight, g/mol:	509.110415
ΔH_f, kcal/mol:	-80.39
Dipole, Da:	5.51
IP(EA), eV:	-8.51(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl 5-[2-(3,5-dinitrobenzoyl)oxyethylsulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC(=C(C=C4)F)F

DOS

IR

Vibrations