Geometry & MOs

Info

ID:

168368

PubChem CID:

74958010

Reduced:

ClSN3O4C53H58 (1)

Stoich.:

ABC3D4E53F58 (1)

Weight, g/mol:

420.233683

ΔHf, kcal/mol:

-36.6

Dipole, Da:

0.46

IP(EA), eV:

 -8.65(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-fluoro-3-[3-[[2-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,5-dimethyl-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O.COC1=CC=C(C=C1)C(C2=CC=CC=C2)N3CCNCC3

DOS

IR

Vibrations