Geometry & MOs

Info

ID:	43461
PubChem CID:	10321332
Reduced:	BrSO2N3C20H20 (1)
Stoich.:	ABC2D3E20F20 (1)
Weight, g/mol:	446.121297
ΔH_f, kcal/mol:	1.42
Dipole, Da:	5.02
IP(EA), eV:	-8.41(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R,3S,3'S,4'R,6'R)-4'-acetyloxy-3',9-dihydroxy-6'-methyl-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl]acetic acid

Drug info:

PubChemData

Smile

CN1CCN(CC1)CC2=C3C4=CC=CC=C4S(=O)(=O)N3C5=C2C(=CC=C5)Br

DOS

IR

Vibrations