Geometry & MOs

Info

ID:	396916
PubChem CID:	135029437
Reduced:	O3N5C26H35 (1)
Stoich.:	A3B5C26D35 (1)
Weight, g/mol:	412.099397
ΔH_f, kcal/mol:	-24.26
Dipole, Da:	7.95
IP(EA), eV:	-9.04(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-methylphenyl)-6-(4-nitrophenyl)-5-phenylimidazo[2,1-b][1,3,4]thiadiazole

Drug info:

PubChemData

Smile

C[C@]1(CCN2C=NC3=C2C(=NC=N3)N1O)/C=C/[C@@]4([C@H]5CCCC6([C@@]5(CCC4=C)C)OCCO6)C

DOS

IR

Vibrations