Geometry & MOs

Info

ID:	301725
PubChem CID:	123093258
Reduced:	SN4O4C30H40 (1)
Stoich.:	AB4C4D30E40 (1)
Weight, g/mol:	446.081554
ΔH_f, kcal/mol:	-78.3
Dipole, Da:	7.44
IP(EA), eV:	-8.73(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCCCCCCCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)C(=O)OC)C)OCC

DOS

IR

Vibrations