Geometry & MOs

Info

ID:	416135
PubChem CID:	135089143
Reduced:	ClN2O3C14H17 (1)
Stoich.:	AB2C3D14E17 (1)
Weight, g/mol:	385.222623
ΔH_f, kcal/mol:	-105.18
Dipole, Da:	6.55
IP(EA), eV:	-9.08(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

CN(CC1=CC(=O)C2=C(N1)C(=CC=C2)Cl)CC(CO)O

DOS

IR

Vibrations