Geometry & MOs

Info

ID:	183057
PubChem CID:	76972972
Reduced:	ClNO2C7H8 (1)
Stoich.:	ABC2D7E8 (1)
Weight, g/mol:	362.210783
ΔH_f, kcal/mol:	-99.76
Dipole, Da:	4.75
IP(EA), eV:	-9.25(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,4aS,7S,7aR,12bS)-3-(cyclobutyl(113C)methyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

Drug info:

PubChemData

Smile

[13CH]1=[13CH][13CH]=[13C]([13C](=[13CH]1)C(=O)O)N.Cl

DOS

IR

Vibrations