Geometry & MOs

Info

ID:	219392
PubChem CID:	85148354
Reduced:	NS3O4C23H28 (1)
Stoich.:	AB3C4D23E28 (1)
Weight, g/mol:	479.125872
ΔH_f, kcal/mol:	-76.99
Dipole, Da:	9.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.316085
Charge, e:	0

Chem-info

IUPAC name:

N-[1,2,3-trimethoxy-10,10-bis(methylsulfanyl)-9-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

Drug info:

PubChemData

Smile

CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C=C(C(C=C3)(SC)SC)[S-])OC)OC)OC

DOS

IR

Vibrations