Geometry & MOs

Info

ID:

135441

PubChem CID:

51871060

Reduced:

ClSF2N3O3C22H27 (1)

Stoich.:

ABC2D3E3F22G27 (1)

Weight, g/mol:

369.240285

ΔHf, kcal/mol:

-161.38

Dipole, Da:

3.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.026858

Charge, e:

 1

Chem-info

IUPAC name:

(3S)-1-[(1R,9S)-12-[(2,3-dimethyl-1H-imidazol-3-ium-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol

Drug info:

PubChemData

Smile

C[NH+](C)[C@H](CNC(=O)C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)F)F)C3=CC=CC=C3Cl

DOS

IR

Vibrations