Geometry & MOs

Info

ID:	228115
PubChem CID:	87563476
Reduced:	SN3O4H13C15 (1)
Stoich.:	AB3C4D13E15 (1)
Weight, g/mol:	468.179755
ΔH_f, kcal/mol:	-0.2
Dipole, Da:	3.26
IP(EA), eV:	-9.18(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5Z)-5-[3-[2-(3-acetylphenyl)-2-hydroxyethyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-(1-methylindol-5-yl)-1,2,4-triazolidin-3-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C(=C2)[N+](=O)[O-])N)C#C)C

DOS

IR

Vibrations