Geometry & MOs

Info

ID:	445106
PubChem CID:	135264546
Reduced:	FSN4O4C37H37 (1)
Stoich.:	ABC4D4E37F37 (1)
Weight, g/mol:	442.172642
ΔH_f, kcal/mol:	-125.97
Dipole, Da:	2.64
IP(EA), eV:	-9.16(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

C[C@H](C(O)O)NC(=O)[C@H](CC1=CC=C(C=C1)C2=NC=C(C=N2)C3=C(C=C(C=C3)C4=CC=CC=C4)F)NC(=O)C5=CC=C(S5)C(C)(C)C

DOS

IR

Vibrations