Geometry & MOs

Info

ID:

327029

PubChem CID:

126688890

Reduced:

O2F3N4H21C33 (1)

Stoich.:

A2B3C4D21E33 (1)

Weight, g/mol:

457.153223

ΔHf, kcal/mol:

-57.53

Dipole, Da:

4.79

IP(EA), eV:

 -8.94(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-9-[(1S,2S,3R,5R)-1,2-dihydroxy-6-(sulfamoylamino)-3-bicyclo[3.1.0]hexanyl]purine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C(C4=CC(=CC=C4)NC(=O)C5=CC(=NN5C6=CC=CC(=C6)C#N)C(F)(F)F)O

DOS

IR

Vibrations