Geometry & MOs

Info

ID:	189122
PubChem CID:	77820261
Reduced:	ClSN3O5C35H40 (1)
Stoich.:	ABC3D5E35F40 (1)
Weight, g/mol:	580.262502
ΔH_f, kcal/mol:	-147.21
Dipole, Da:	6.03
IP(EA), eV:	-8.76(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[(4-carboxyphenyl)methyl]-5-[2-[5-(4-fluorophenyl)pentoxy]phenyl]pent-4-enyl]benzoic acid

Drug info:

PubChemData

Smile

C1C(C1C(=O)NS(=O)C2=CC=CC=C2)CCCCCCCCC(=O)N3CC4=C(CC3C(=O)N)C=C(C=C4)OC5=CC(=CC=C5)Cl

DOS

IR

Vibrations