Geometry & MOs

Info

ID:

133332

PubChem CID:

51510631

Reduced:

OS2N7C18H18 (1)

Stoich.:

AB2C7D18E18 (1)

Weight, g/mol:

410.139919

ΔHf, kcal/mol:

145.27

Dipole, Da:

4.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.801334

Charge, e:

 -1

Chem-info

IUPAC name:

1-[1-(1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)C2=C(N(C(=C2)C)C3=NN=C[N-]3)C)C4=CC=CS4

DOS

IR

Vibrations