Geometry & MOs

Info

ID:

132601

PubChem CID:

51384559

Reduced:

SN3O4C26H26 (1)

Stoich.:

AB3C4D26E26 (1)

Weight, g/mol:

476.164402

ΔHf, kcal/mol:

-61.15

Dipole, Da:

3.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.845406

Charge, e:

 -1

Chem-info

IUPAC name:

(3S,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

CC1=CC=CC=C1NC(=O)CSC2=C([C@H]([C@H](C(=N2)[O-])C(=O)OC)C3=CC=C(C=C3)C(C)C)C#N

DOS

IR

Vibrations