Geometry & MOs

Info

ID:	173093
PubChem CID:	75595160
Reduced:	SN2O4C16H22 (1)
Stoich.:	AB2C4D16E22 (1)
Weight, g/mol:	289.167794
ΔH_f, kcal/mol:	-157.56
Dipole, Da:	2.7
IP(EA), eV:	-8.96(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-benzodioxol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

Drug info:

PubChemData

Smile

COC1COCC1NC(=O)CCC(=O)NC2=CC=CC=C2SC

DOS

IR

Vibrations