Geometry & MOs

Info

ID:	181614
PubChem CID:	76766441
Reduced:	YC17H36 (1)
Stoich.:	AB17C36 (1)
Weight, g/mol:	413.080968
ΔH_f, kcal/mol:	69.24
Dipole, Da:	0.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.341839
Charge, e:	0

Chem-info

IUPAC name:

6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]hydrazinylidene]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

[CH3-].CCC(C)CCCC(C)CCCC(C)C[CH2-].[Y]

DOS

IR

Vibrations