Geometry & MOs

Info

ID:	301695
PubChem CID:	123092154
Reduced:	SO3N4H24C25 (1)
Stoich.:	AB3C4D24E25 (1)
Weight, g/mol:	513.168205
ΔH_f, kcal/mol:	18.06
Dipole, Da:	5.29
IP(EA), eV:	-8.92(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCOC1=C(C2=CC=CC=C2C=C1)/C=N\N3C(=NN=C3SCC4=CC(=CC=C4)C(=O)OC)C

DOS

IR

Vibrations