Geometry & MOs

Info

ID:

133881

PubChem CID:

51607954

Reduced:

N3O4C20H26 (1)

Stoich.:

A3B4C20D26 (1)

Weight, g/mol:

481.316524

ΔHf, kcal/mol:

-137.89

Dipole, Da:

4.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.990990

Charge, e:

 0

Chem-info

IUPAC name:

5-[(2R)-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

CC(C)C[C@@H]1[C@H]2[C@H](C(=O)N(C2=O)CCOC)[C@]3([NH2+]1)C4=CC=CC=C4NC3=O

DOS

IR

Vibrations