Geometry & MOs

Info

ID:	38477
PubChem CID:	8127080
Reduced:	N3O4C24H25 (1)
Stoich.:	A3B4C24D25 (1)
Weight, g/mol:	398.110928
ΔH_f, kcal/mol:	-64.81
Dipole, Da:	5.86
IP(EA), eV:	-8.42(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=C(\C#N)/C(=O)O[C@H](C2=CC=CC=C2)C(=O)N3CCOCC3

DOS

IR

Vibrations