Geometry & MOs

Info

ID:	159930
PubChem CID:	57298702
Reduced:	SN4O5C30H41 (1)
Stoich.:	AB4C5D30E41 (1)
Weight, g/mol:	606.80194
ΔH_f, kcal/mol:	-136.42
Dipole, Da:	10.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755305
Charge, e:	0

Chem-info

IUPAC name:

[4-fluoro-2-(3,4,5-tribromo-1-chloropyrrole-2-carbonyl)phenyl] 3-phenylpropanoate

Drug info:

PubChemData

Smile

CCCCC(=O)[N+](CC)(CC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)NC3=C(C(=NO3)C)C)[C@@H](C(C)C)C(=O)N

DOS

IR

Vibrations