Geometry & MOs

Info

ID:	298720
PubChem CID:	117654488
Reduced:	CaSO5H22C23 (1)
Stoich.:	ABC5D22E23 (1)
Weight, g/mol:	464.165745
ΔH_f, kcal/mol:	-78.8
Dipole, Da:	2.84
IP(EA), eV:	-5.03(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-[[3-(4-propan-2-ylsulfanylphenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid

Drug info:

PubChemData

Smile

CC1=CC=C(S1)C2=CC=CC(=C2)COC3=CC=C(C=C3)C4(COC4)OCC(=O)O.[Ca]

DOS

IR

Vibrations