Geometry & MOs

Info

ID:	165525
PubChem CID:	74561234
Reduced:	ON7C26H30 (1)
Stoich.:	AB7C26D30 (1)
Weight, g/mol:	455.243359
ΔH_f, kcal/mol:	115.73
Dipole, Da:	12.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.830338
Charge, e:	0

Chem-info

IUPAC name:

3-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methylidene]-6,8-dimethylquinolin-2-one

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C(=C2C=C3C=C(C=C(C3=NC2=O)C)C)C4=NN=NN4CC5=CC=CC=C5

DOS

IR

Vibrations