Geometry & MOs

Info

ID:

132600

PubChem CID:

51384558

Reduced:

SCl2N3O4H18C23 (1)

Stoich.:

AB2C3D4E18F23 (1)

Weight, g/mol:

476.164402

ΔHf, kcal/mol:

-69.54

Dipole, Da:

6.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.825110

Charge, e:

 -1

Chem-info

IUPAC name:

(3R,4R)-5-cyano-3-methoxycarbonyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-propan-2-ylphenyl)-3,4-dihydropyridin-2-olate

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1[C@@H](C(=C(N=C1[O-])SCC(=O)NC2=CC=C(C=C2)Cl)C#N)C3=CC=CC=C3Cl

DOS

IR

Vibrations