Geometry & MOs

Info

ID:

301816

PubChem CID:

123096754

Reduced:

SN5O7C26H33 (1)

Stoich.:

AB5C7D26E33 (1)

Weight, g/mol:

545.19442

ΔHf, kcal/mol:

-95.08

Dipole, Da:

8.99

IP(EA), eV:

 -9.05(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl 5-[[4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CCCCCCOC1=C(C=C(C=C1OC)/C=N\N2C(=NN=C2SCC3=CC=C(O3)C(=O)OC(C)C)C)[N+](=O)[O-]

DOS

IR

Vibrations