Geometry & MOs

Info

ID:	174794
PubChem CID:	75815722
Reduced:	NS2O3C18H21 (1)
Stoich.:	AB2C3D18E21 (1)
Weight, g/mol:	414.159986
ΔH_f, kcal/mol:	-93.71
Dipole, Da:	8.77
IP(EA), eV:	-9.24(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCC2=C(C1)C=C(S2)C(=O)NCCS(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations