Geometry & MOs

Info

ID:

132598

PubChem CID:

51384533

Reduced:

ClSN3O5H19C24 (1)

Stoich.:

ABC3D5E19F24 (1)

Weight, g/mol:

496.073395

ΔHf, kcal/mol:

-91.75

Dipole, Da:

7.59

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.824626

Charge, e:

 -1

Chem-info

IUPAC name:

(3S,4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-3-methoxycarbonyl-3,4-dihydropyridin-2-olate

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=CC=C1)NC(=O)CSC2=C([C@@H]([C@H](C(=N2)[O-])C(=O)OC)C3=CC=C(C=C3)Cl)C#N

DOS

IR

Vibrations