Geometry & MOs

Info

ID:

86134

PubChem CID:

49882129

Reduced:

SO3N6H24C25 (1)

Stoich.:

AB3C6D24E25 (1)

Weight, g/mol:

474.14741

ΔHf, kcal/mol:

21.22

Dipole, Da:

9.69

IP(EA), eV:

 -8.68(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(1,3-dihydrobenzimidazol-2-ylidene)-4-[[4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)/C(=C/2\NC3=CC=CC=C3N2C)/C#N)C4C(OC5=CC=CC=C5O4)C

DOS

IR

Vibrations