Geometry & MOs

Info

ID:

177840

PubChem CID:

76240332

Reduced:

SN4O5H16C18 (1)

Stoich.:

AB4C5D16E18 (1)

Weight, g/mol:

507.241645

ΔHf, kcal/mol:

-51.11

Dipole, Da:

6.08

IP(EA), eV:

 -10.0(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=CS(=O)(=O)NCC(=O)OCC2=NC(=NO2)C3=CN=CC=C3

DOS

IR

Vibrations