Geometry & MOs

Info

ID:	46431
PubChem CID:	10524389
Reduced:	O2N5C22H23 (1)
Stoich.:	A2B5C22D23 (1)
Weight, g/mol:	389.199094
ΔH_f, kcal/mol:	53.38
Dipole, Da:	3.14
IP(EA), eV:	-9.45(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6,7a-trimethyl-6-phenyl-1,2,4,4a,5,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

Drug info:

PubChemData

Smile

C1CCC(C1)NC2=NC(=NC(=C2[N+](=O)[O-])NCC3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations