Geometry & MOs

Info

ID:	318250
PubChem CID:	126650104
Reduced:	NO6C11H12 (1)
Stoich.:	AB6C11D12 (1)
Weight, g/mol:	608.09037
ΔH_f, kcal/mol:	-211.92
Dipole, Da:	7.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755590
Charge, e:	0

Chem-info

IUPAC name:

(2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations