Geometry & MOs

Info

ID:	301713
PubChem CID:	123092459
Reduced:	SO3N4C23H26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	474.112854
ΔH_f, kcal/mol:	-10.93
Dipole, Da:	7.29
IP(EA), eV:	-8.63(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[[(E)-(3-chloro-5-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-5-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC=C(C=C2)OCC)SCC3=CC(=CC=C3)C(=O)OC

DOS

IR

Vibrations