Geometry & MOs

Info

ID:

224080

PubChem CID:

85337930

Reduced:

IO2N3H27C28 (1)

Stoich.:

AB2C3D27E28 (1)

Weight, g/mol:

568.152322

ΔHf, kcal/mol:

36.05

Dipole, Da:

6.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.110155

Charge, e:

 0

Chem-info

IUPAC name:

2-(dimethylamino)-N-[2-hydroxy-4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide

Drug info:

PubChemData

Smile

C[NH+]1C2=C(C=C(C=C2)C=CC(=O)N3CCOCC3)C4=CC=CC5=[N+](C6=CC=CC=C6C1=C54)C.[I-]

DOS

IR

Vibrations