Geometry & MOs

Info

ID:	179539
PubChem CID:	76495631
Reduced:	O6N8C38H55 (1)
Stoich.:	A6B8C38D55 (1)
Weight, g/mol:	294.219495
ΔH_f, kcal/mol:	-206.71
Dipole, Da:	12.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.825918
Charge, e:	0

Chem-info

IUPAC name:

(2,6-dimethyl-5-oxo-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-yl) 2,2-dimethylbutanoate

Drug info:

PubChemData

Smile

CCOC(=O)C(CC(C)C)N(C(C(C)C)C(C(=O)OCC)NC(=O)CCC[N+]1=C(NC2=C1C=NC=C2)C)C(=O)CCCN3C(=NC4=C3C=CN=C4)C

DOS

IR

Vibrations