Geometry & MOs

Info

ID:	46612
PubChem CID:	10525579
Reduced:	SN3O3C22H23 (1)
Stoich.:	AB3C3D22E23 (1)
Weight, g/mol:	409.225308
ΔH_f, kcal/mol:	-41.42
Dipole, Da:	3.24
IP(EA), eV:	-8.21(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-2-[3-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]phenoxy]propanoic acid

Drug info:

PubChemData

Smile

CC1=NC2=C(C3=C(S2)C(CC(=C3)/C=C/C4=CC(=C(C=C4)O)OC)(C)C)C(=O)N1N

DOS

IR

Vibrations