Geometry & MOs

Info

ID:

43641

PubChem CID:

10321581

Reduced:

FSO2N3C25H26 (1)

Stoich.:

ABC2D3E25F26 (1)

Weight, g/mol:

451.202859

ΔHf, kcal/mol:

-56.82

Dipole, Da:

5.85

IP(EA), eV:

 -8.58(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CNC(=S)NC2CCC3=C(C2CC4=CN=CC=C4)C=CC(=C3)F)O

DOS

IR

Vibrations