Geometry & MOs

Info

ID:

133882

PubChem CID:

51608242

Reduced:

O2N7C26H39 (1)

Stoich.:

A2B7C26D39 (1)

Weight, g/mol:

481.316524

ΔHf, kcal/mol:

-58.18

Dipole, Da:

2.26

IP(EA), eV:

 -8.54(0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(2S)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-hydroxypropyl]-3-methyl-1-oxo-2,3,4,4a,5a,6,7,8,9,9a-decahydropyrido[1,2-a]benzimidazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC1CC(=O)N2C3CCCCC3N(C2C1C#N)C[C@@H](CN4CCN(CC4)C5=NC(=CC(=N5)C)C)O

DOS

IR

Vibrations