Geometry & MOs

Info

ID:	73810
PubChem CID:	48420502
Reduced:	SN2O2H18C22 (1)
Stoich.:	AB2C2D18E22 (1)
Weight, g/mol:	408.135304
ΔH_f, kcal/mol:	25.48
Dipole, Da:	3.18
IP(EA), eV:	-9.36(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[phenyl(pyridin-4-yl)methyl] 1-(6-chloropyridazin-3-yl)piperidine-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C2=CC=NC=C2)OC(=O)CSCC3=CC=C(C=C3)C#N

DOS

IR

Vibrations