Geometry & MOs

Info

ID:	185352
PubChem CID:	77288692
Reduced:	O2F3N4H9C18 (1)
Stoich.:	A2B3C4D9E18 (1)
Weight, g/mol:	416.29266
ΔH_f, kcal/mol:	-101.59
Dipole, Da:	8.33
IP(EA), eV:	-9.65(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-hydroxy-12-(2-phenylacetyl)octadec-9-enoic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C#N)C2=C(C(=NC3=C2C(=O)NC=C3)C(F)(F)F)C#N

DOS

IR

Vibrations