Geometry & MOs

Info

ID:	159982
PubChem CID:	57304279
Reduced:	NO4C6H13 (1)
Stoich.:	AB4C6D13 (1)
Weight, g/mol:	422.172939
ΔH_f, kcal/mol:	-194.88
Dipole, Da:	2.13
IP(EA), eV:	-10.18(1.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid

Drug info:

PubChemData

Smile

C([C@@H]1[C@H]([C@@H](N[C@@H]1O)O)CO)O

DOS

IR

Vibrations