Geometry & MOs

Info

ID:	44112
PubChem CID:	10500721
Reduced:	O3N4C22H24 (1)
Stoich.:	A3B4C22D24 (1)
Weight, g/mol:	392.256274
ΔH_f, kcal/mol:	-21.17
Dipole, Da:	7.49
IP(EA), eV:	-8.81(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NNC(=O)C=C2N3CCN(CC3)C4=CC=CC=C4OC

DOS

IR

Vibrations