Geometry & MOs

Info

ID:

191109

PubChem CID:

78105475

Reduced:

ClSN5O9C28H35 (1)

Stoich.:

ABC5D9E28F35 (1)

Weight, g/mol:

596.231122

ΔHf, kcal/mol:

-258.27

Dipole, Da:

37.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.955166

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-[hydroxy-(4-methylphenyl)methylidene]-1,6-bis(4-methylphenyl)-2,3-dioxo-8-phenyl-1,7-diazaspiro[4.4]nona-6,8-diene-9-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C(=O)O)ONC(=C1C=CC(=O)C(=C1Cl)O)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4(C5CCC4CC(C5)N)C)C(=O)O

DOS

IR

Vibrations