Geometry & MOs

Info

ID:	81096
PubChem CID:	49854347
Reduced:	ClSN5O6C21H24 (1)
Stoich.:	ABC5D6E21F24 (1)
Weight, g/mol:	478.13797
ΔH_f, kcal/mol:	-156.22
Dipole, Da:	5.56
IP(EA), eV:	-8.38(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(E)-3-(2-bromo-4-fluoroanilino)-3-oxoprop-1-enyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)OCCO)NC2=NC=C(C(=N2)NC3=C(C(=CC=C3)OC)NS(=O)(=O)C)Cl

DOS

IR

Vibrations