Geometry & MOs

Info

ID:

445108

PubChem CID:

135264548

Reduced:

SN4O5C40H48 (1)

Stoich.:

AB4C5D40E48 (1)

Weight, g/mol:

525.209756

ΔHf, kcal/mol:

-139.55

Dipole, Da:

8.26

IP(EA), eV:

 -8.68(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(CC)(CC=C)C1=C(C=CC(=C1)C2=CN=C(N=C2)C3=CC=C(C=C3)C[C@@H](C(=O)N[C@H](C)C(=O)O)NC(=O)C4=CC=C(S4)C(C)(C)C)OC

DOS

IR

Vibrations