Geometry & MOs

Info

ID:	141644
PubChem CID:	52907590
Reduced:	ON7C25H31 (1)
Stoich.:	AB7C25D31 (1)
Weight, g/mol:	449.163394
ΔH_f, kcal/mol:	70.73
Dipole, Da:	8.6
IP(EA), eV:	-8.27(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)C3CCN(CC3)C4=NN=C(C=C4)N5C=CC=N5

DOS

IR

Vibrations