Geometry & MOs

Info

ID:	46488
PubChem CID:	10524663
Reduced:	O3N6C20H22 (1)
Stoich.:	A3B6C20D22 (1)
Weight, g/mol:	394.119858
ΔH_f, kcal/mol:	26.88
Dipole, Da:	3.59
IP(EA), eV:	-8.4(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-O-methyl 6-O-(2-sulfanylidenepyridin-1-yl) (1S,2R,5S,6S)-2-(dimethoxymethyl)-8-azabicyclo[3.2.1]oct-3-ene-6,8-dicarboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCCN2C(=C(C=N2)C3=NNC(=N3)C4=CC=CO4)N)OC

DOS

IR

Vibrations