Geometry & MOs

Info

ID:

158980

PubChem CID:

57244342

Reduced:

FSN3O5C37H45 (1)

Stoich.:

ABC3D5E37F45 (1)

Weight, g/mol:

557.234828

ΔHf, kcal/mol:

-118.05

Dipole, Da:

6.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.915708

Charge, e:

 0

Chem-info

IUPAC name:

N-benzyl-N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]methanesulfonamide

Drug info:

PubChemData

Smile

CC1C2=CC=CC=C2S[N+](C1=O)(C3=C(C=CC(=C3)F)OCC#CCN4CCN(CC4)CCC5=CC(=C(C(=C5)OC)OC)OC)C(C)C

DOS

IR

Vibrations