Geometry & MOs

Info

ID:	233519
PubChem CID:	91145208
Reduced:	N2O4C42H59 (1)
Stoich.:	A2B4C42D59 (1)
Weight, g/mol:	346.047065
ΔH_f, kcal/mol:	-144.29
Dipole, Da:	3.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.998792
Charge, e:	0

Chem-info

IUPAC name:

5-fluoro-N-methyl-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-amine

Drug info:

PubChemData

Smile

CCCCCCCN1C2=C(C=C(C=C2)OC)C(C1=CC3C(C(=CC4=[N+](C5=C(C4(C)C)C=C(C=C5)OC)CCCCCCC)C3=O)O)(C)C

DOS

IR

Vibrations