Geometry & MOs

Info

ID:	370607
PubChem CID:	127339753
Reduced:	OCl2N4C18H18 (1)
Stoich.:	AB2C4D18E18 (1)
Weight, g/mol:	364.193297
ΔH_f, kcal/mol:	16.86
Dipole, Da:	3.85
IP(EA), eV:	-8.89(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone

Drug info:

PubChemData

Smile

CN1C=C(C=N1)C2CCN(CC2)C(=O)C3=C(C4=C(N3)C=CC(=C4)Cl)Cl

DOS

IR

Vibrations