Geometry & MOs

Info

ID:

432055

PubChem CID:

135172187

Reduced:

SO4N5C22H31 (1)

Stoich.:

AB4C5D22E31 (1)

Weight, g/mol:

639.306611

ΔHf, kcal/mol:

-124.79

Dipole, Da:

6.52

IP(EA), eV:

 -9.03(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[5-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]pentyl-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

C[C@H](CC(=O)O)C1=CC(=C(C=C1)N(CC(C)C)C2CCOCC2)NC3=NN=C(S3)C(=O)N

DOS

IR

Vibrations