Geometry & MOs

Info

ID:	89817
PubChem CID:	49964832
Reduced:	BrN2O2C9H12 (1)
Stoich.:	AB2C2D9E12 (1)
Weight, g/mol:	432.137302
ΔH_f, kcal/mol:	40.36
Dipole, Da:	14.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.857478
Charge, e:	0

Chem-info

IUPAC name:

[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] 4-fluorobenzoate

Drug info:

PubChemData

Smile

C[N+](C)(C)C1=CC(=C(C=C1)Br)[N+](=O)[O-]

DOS

IR

Vibrations