Geometry & MOs

Info

ID:

41262

PubChem CID:

8145558

Reduced:

FSN5C22H25 (1)

Stoich.:

ABC5D22E25 (1)

Weight, g/mol:

410.226609

ΔHf, kcal/mol:

92.81

Dipole, Da:

6.54

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.802922

Charge, e:

 1

Chem-info

IUPAC name:

[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]azanium

Drug info:

PubChemData

Smile

C=CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=C(C=C3)F)C4=CC=CC=C4

DOS

IR

Vibrations