Geometry & MOs

Info

ID:

301838

PubChem CID:

123097300

Reduced:

SN5O7C26H33 (1)

Stoich.:

AB5C7D26E33 (1)

Weight, g/mol:

559.21007

ΔHf, kcal/mol:

-93.13

Dipole, Da:

14.59

IP(EA), eV:

 -8.93(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl 5-[[5-butyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OC)OCCC)[N+](=O)[O-])SCC3=CC=C(O3)C(=O)OC(C)C

DOS

IR

Vibrations