Geometry & MOs

Info

ID:	301729
PubChem CID:	123093482
Reduced:	SO3N4C24H28 (1)
Stoich.:	AB3C4D24E28 (1)
Weight, g/mol:	471.121255
ΔH_f, kcal/mol:	-17.05
Dipole, Da:	8.62
IP(EA), eV:	-8.63(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[5-ethyl-4-[[(Z)-(3-methoxy-5-nitro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=CC=C2OCC(C)C)SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations