Geometry & MOs

Info

ID:	232241
PubChem CID:	87575800
Reduced:	BrClNO3H18C25 (1)
Stoich.:	ABCD3E18F25 (1)
Weight, g/mol:	363.955
ΔH_f, kcal/mol:	-32.93
Dipole, Da:	3.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.911109
Charge, e:	-6

Chem-info

IUPAC name:

1-bromo-3-(2-cyclopenta-2,4-dien-1-ylethynyl)benzene;cyclopentane;iron

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C2=C(C=C(C=C2)Br)C[N+]3=CC(=CC3=O)C4=CC=C(C=C4)Cl)CC(=O)O

DOS

IR

Vibrations