Geometry & MOs

Info

ID:	59435
PubChem CID:	24865458
Reduced:	ON2C18H18 (1)
Stoich.:	AB2C18D18 (1)
Weight, g/mol:	436.129531
ΔH_f, kcal/mol:	47.18
Dipole, Da:	5.24
IP(EA), eV:	-8.88(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-3-[4-(2-fluorophenyl)-5-oxo-1,2,4-triazolidin-3-ylidene]-6-hydroxy-N-methyl-4-oxo-N-(pyrazin-2-ylmethyl)cyclohexa-1,5-diene-1-carboxamide

Drug info:

PubChemData

Smile

CN1CCOC(CC2=C1C=CC(=C2)C#N)C3=CC=CC=C3

DOS

IR

Vibrations