Geometry & MOs

Info

ID:	161433
PubChem CID:	57391670
Reduced:	OSN4H12C18 (1)
Stoich.:	ABC4D12E18 (1)
Weight, g/mol:	238.19328
ΔH_f, kcal/mol:	76.54
Dipole, Da:	9.85
IP(EA), eV:	-8.52(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol

Drug info:

PubChemData

Smile

CNC1=C2C3=C(C(=O)N(C=C3)C4=CC=C(C=C4)C#N)SC2=NC=C1

DOS

IR

Vibrations