Geometry & MOs

Info

ID:

132407

PubChem CID:

51359294

Reduced:

N2S2O5H36C38 (1)

Stoich.:

A2B2C5D36E38 (1)

Weight, g/mol:

698.167592

ΔHf, kcal/mol:

-90.51

Dipole, Da:

13.5

IP(EA), eV:

 -9.04(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-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=CC=C6)S(=O)(=O)C7=CC=C(C=C7)C

DOS

IR

Vibrations