Geometry & MOs

Info

ID:

144263

PubChem CID:

53339963

Reduced:

ClOF3N4H18C23 (1)

Stoich.:

ABC3D4E18F23 (1)

Weight, g/mol:

492.255898

ΔHf, kcal/mol:

-119.11

Dipole, Da:

3.22

IP(EA), eV:

 -8.22(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,6S,7S)-4-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)NCC3=CN=C4C(=C3Cl)C=CN4

DOS

IR

Vibrations