Geometry & MOs

Info

ID:	299085
PubChem CID:	117670765
Reduced:	NO3C7H16 (1)
Stoich.:	AB3C7D16 (1)
Weight, g/mol:	409.129039
ΔH_f, kcal/mol:	-113.15
Dipole, Da:	2.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755634
Charge, e:	0

Chem-info

IUPAC name:

[(4aR,7aR,12bS)-3,7a-dimethyl-7-oxo-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl dihydrogen phosphate

Drug info:

PubChemData

Smile

CCOC(=O)OC[N+](C)(C)C

DOS

IR

Vibrations