Geometry & MOs

Info

ID:

41357

PubChem CID:

8145716

Reduced:

FSO2N4C21H24 (1)

Stoich.:

ABC2D4E21F24 (1)

Weight, g/mol:

412.169488

ΔHf, kcal/mol:

-6.22

Dipole, Da:

4.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.800876

Charge, e:

 1

Chem-info

IUPAC name:

10-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC2=NN(C(=S)O2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations