Geometry & MOs

Info

ID:	174795
PubChem CID:	75816069
Reduced:	SO3N5C20H24 (1)
Stoich.:	AB3C5D20E24 (1)
Weight, g/mol:	415.167811
ΔH_f, kcal/mol:	-44.87
Dipole, Da:	7.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773716
Charge, e:	0

Chem-info

IUPAC name:

6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-hydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CN(CCC1C2=NC3=CC=CC=C3S2)C(=O)C4CC5C(NC4)NC(NC5=O)[O-]

DOS

IR

Vibrations