Geometry & MOs

Info

ID:

430859

PubChem CID:

135170926

Reduced:

O2N5C21H27 (1)

Stoich.:

A2B5C21D27 (1)

Weight, g/mol:

450.183795

ΔHf, kcal/mol:

-13.6

Dipole, Da:

1.49

IP(EA), eV:

 -8.74(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,9Z)-6-(hydroxymethyl)-5-methyl-9-[5-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-ylidene]-2-thia-7,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12)-trien-10-one

Drug info:

PubChemData

Smile

CCN(C1CCCC(C1)NCC2=NN=C(O2)C)C(=O)C3=CC4=CC=CC=C4N3

DOS

IR

Vibrations