Geometry & MOs

Info

ID:

132408

PubChem CID:

51359295

Reduced:

ClN2S2O5H35C38 (1)

Stoich.:

AB2C2D5E35F38 (1)

Weight, g/mol:

676.183242

ΔHf, kcal/mol:

-101.24

Dipole, Da:

2.8

IP(EA), eV:

 -8.69(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4aR,7S,8aS)-6-(4-chlorophenyl)sulfonyl-2-(4-ethylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3[C@H](C[C@H]2C4=CC=CC5=CC=CC=C54)N([C@@H](CC3=O)C6=CC=C(C=C6)Cl)S(=O)(=O)C7=CC=C(C=C7)C

DOS

IR

Vibrations