Geometry & MOs

Info

ID:	83472
PubChem CID:	49857633
Reduced:	NaO3C30H47 (1)
Stoich.:	AB3C30D47 (1)
Weight, g/mol:	342.155277
ΔH_f, kcal/mol:	-241.4
Dipole, Da:	4.88
IP(EA), eV:	-8.54(0.47)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-acetyloxybenzoic acid;(3-carboxy-2-hydroxypropyl)-trimethylazanium

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])C)C)(C)C)O.[Na+]

DOS

IR

Vibrations