Geometry & MOs

Info

ID:

301787

PubChem CID:

123095259

Reduced:

SN6O6H22C25 (1)

Stoich.:

AB6C6D22E25 (1)

Weight, g/mol:

386.104876

ΔHf, kcal/mol:

82.16

Dipole, Da:

16.43

IP(EA), eV:

 -9.24(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 5-[[5-methyl-4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)[N+](=O)[O-])/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4

DOS

IR

Vibrations