Geometry & MOs

Info

ID:	217350
PubChem CID:	85087669
Reduced:	NO4C21H25 (1)
Stoich.:	AB4C21D25 (1)
Weight, g/mol:	355.178358
ΔH_f, kcal/mol:	-87.63
Dipole, Da:	2.86
IP(EA), eV:	-9.41(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-tert-butyl-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

Drug info:

PubChemData

Smile

CC1(OC(C(O1)C=[N+](CC2=CC=CC=C2)[O-])COCC3=CC=CC=C3)C

DOS

IR

Vibrations