Geometry & MOs

Info

ID:

228591

PubChem CID:

87565374

Reduced:

S2N3O4F6H18C27 (1)

Stoich.:

A2B3C4D6E18F27 (1)

Weight, g/mol:

500.189355

ΔHf, kcal/mol:

-332.73

Dipole, Da:

6.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768431

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CS2)C[C@@H]3C(=O)N(C(=O)[N+]3(CC4=CC=NC=C4)OC(=O)C(F)(F)F)C5=CC=C(C=C5)SC(F)(F)F

DOS

IR

Vibrations