Geometry & MOs

Info

ID:	219133
PubChem CID:	85090776
Reduced:	S2O5N6C27H34 (1)
Stoich.:	A2B5C6D27E34 (1)
Weight, g/mol:	593.253384
ΔH_f, kcal/mol:	-124.61
Dipole, Da:	6.25
IP(EA), eV:	-8.98(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ditert-butyl [2-[4-[5-(4-chlorophenyl)-4-pyrimidin-4-ylpyrazolidin-3-yl]piperidin-1-yl]-2-oxoethyl] phosphate

Drug info:

PubChemData

Smile

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CC3=CC(=CC=C3)C(=N)N)C(=O)N4CCN(CC4)S(=O)(=O)C

DOS

IR

Vibrations