Geometry & MOs

Info

ID:

86054

PubChem CID:

49881391

Reduced:

S2N5O6H27C28 (1)

Stoich.:

A2B5C6D27E28 (1)

Weight, g/mol:

486.14741

ΔHf, kcal/mol:

-102.82

Dipole, Da:

10.39

IP(EA), eV:

 -9.1(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(1,3-dihydrobenzimidazol-2-ylidene)-4-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

Drug info:

PubChemData

Smile

C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)CSC3=NN=C(N3C4=CC=CC=C4)C5COC6=CC=CC=C6O5

DOS

IR

Vibrations