Geometry & MOs

Info

ID:	217607
PubChem CID:	85088095
Reduced:	SO2N5C19H19 (1)
Stoich.:	AB2C5D19E19 (1)
Weight, g/mol:	381.194008
ΔH_f, kcal/mol:	42.56
Dipole, Da:	3.85
IP(EA), eV:	-9.04(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COCCC1C=C(C2=CC=C(C=C2)N3C=CN=N3)C(=O)NC4=NC=CS4

DOS

IR

Vibrations