Geometry & MOs

Info

ID:	401894
PubChem CID:	135053254
Reduced:	NO4H13C16 (1)
Stoich.:	AB4C13D16 (1)
Weight, g/mol:	471.026886
ΔH_f, kcal/mol:	-19.94
Dipole, Da:	5.9
IP(EA), eV:	-9.35(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-methylsulfanyl-3-phenylisothiochromen-2-yl) 2-nitrobenzenesulfonate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=C(CC3=CC=CC=C3O2)[N+](=O)[O-]

DOS

IR

Vibrations