Geometry & MOs

Info

ID:	135617
PubChem CID:	51902578
Reduced:	ClO3N4C17H17 (1)
Stoich.:	AB3C4D17E17 (1)
Weight, g/mol:	400.262697
ΔH_f, kcal/mol:	-15.34
Dipole, Da:	4.96
IP(EA), eV:	-9.14(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3S)-1-[(2R)-2-methylbutyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine

Drug info:

PubChemData

Smile

COC[C@H](CNC1=NC=C(C=C1)C2=NC(=NO2)C3=CC(=CC=C3)Cl)O

DOS

IR

Vibrations