Geometry & MOs

Info

ID:	296819
PubChem CID:	117594722
Reduced:	ClO4N6H25C26 (1)
Stoich.:	AB4C6D25E26 (1)
Weight, g/mol:	587.197774
ΔH_f, kcal/mol:	-64.96
Dipole, Da:	8.82
IP(EA), eV:	-8.42(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

but-2-enedioic acid;3-(2-methoxyphenyl)prop-2-enoic acid;1-methyl-4-thioxanthen-9-ylidenepiperidine

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O.C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl

DOS

IR

Vibrations