Geometry & MOs

Info

ID:	329252
PubChem CID:	126733094
Reduced:	N2O4C33H46 (1)
Stoich.:	A2B4C33D46 (1)
Weight, g/mol:	408.120903
ΔH_f, kcal/mol:	-174.79
Dipole, Da:	11.43
IP(EA), eV:	-9.79(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[6-(3-acetyloxypropoxy)naphthalene-2-carbonyl]oxybenzoic acid

Drug info:

PubChemData

Smile

CCNC(=O)[C@@]12CC[C@@]3(C(C1CC(CC2)(C)C)C(=O)C=C4[C@]3(CC[C@@H]5[C@@]4(C=C(C(=O)[C@@]5(C)CO)C#N)C)C)C

DOS

IR

Vibrations