Geometry & MOs

Info

ID:	313992
PubChem CID:	126619435
Reduced:	S2N4C15H18 (1)
Stoich.:	A2B4C15D18 (1)
Weight, g/mol:	427.199488
ΔH_f, kcal/mol:	63.77
Dipole, Da:	1.85
IP(EA), eV:	-8.83(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2E,4E)-hexa-2,4-dienoic acid

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1C2(C(SC(=N2)N)C3=CSC(=N3)N)C

DOS

IR

Vibrations