Geometry & MOs

Info

ID:	322143
PubChem CID:	126668874
Reduced:	BrNOF4H7C12 (1)
Stoich.:	ABCD4E7F12 (1)
Weight, g/mol:	523.04884
ΔH_f, kcal/mol:	-166.51
Dipole, Da:	2.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.090168
Charge, e:	0

Chem-info

IUPAC name:

(2,3,4,5,6-pentafluorophenyl) 4-[2-amino-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C(F)(F)F)C2=[N+](C=C(C=C2)F)O)Br

DOS

IR

Vibrations