Geometry & MOs

Info

ID:	218124
PubChem CID:	85088913
Reduced:	NSO5C23H29 (1)
Stoich.:	ABC5D23E29 (1)
Weight, g/mol:	431.267173
ΔH_f, kcal/mol:	-173.14
Dipole, Da:	6.92
IP(EA), eV:	-9.26(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-[3-hydroxy-4-(4-hydroxy-3-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C(C1C(CC(C1=C)C)C)C(C2=CN(C=C2)S(=O)(=O)C3=CC=CC=C3)O

DOS

IR

Vibrations