Geometry & MOs

Info

ID:	44048
PubChem CID:	10500613
Reduced:	SN2H15C17 (1)
Stoich.:	AB2C15D17 (1)
Weight, g/mol:	390.150095
ΔH_f, kcal/mol:	77.6
Dipole, Da:	1.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.156752
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,5R)-3-acetyloxy-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2SC3=C1C4=CC=CC=C4[N+](=C3)C

DOS

IR

Vibrations