Geometry & MOs

Info

ID:

188881

PubChem CID:

77778730

Reduced:

O4N7H35C44 (1)

Stoich.:

A4B7C35D44 (1)

Weight, g/mol:

588.284238

ΔHf, kcal/mol:

128.22

Dipole, Da:

3.86

IP(EA), eV:

 -8.24(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-(benzylamino)-3-oxopropyl]carbamic acid;3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=CC(=C3)CN4NC(=C5C=C6C=C(C=CC6=NC5=O)OCC7=CC(=CC=C7)OCC8=NC9=CC=CC=C9C=C8)NN4

DOS

IR

Vibrations