Geometry & MOs

Info

ID:	308470
PubChem CID:	125333184
Reduced:	ClSN3O3H16C17 (1)
Stoich.:	ABC3D3E16F17 (1)
Weight, g/mol:	316.164774
ΔH_f, kcal/mol:	-44.01
Dipole, Da:	4.24
IP(EA), eV:	-9.74(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1-methyl-6-oxopyridazin-3-yl)-N-[(3S)-3-methyl-3H-pyrazol-5-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CCCOC(=O)[C@@H](C)SC1=NC(=O)[C@@H](C(=N1)C2=CC=C(C=C2)Cl)C#N

DOS

IR

Vibrations