Geometry & MOs

Info

ID:	133781
PubChem CID:	51589075
Reduced:	ON6C24H26 (1)
Stoich.:	AB6C24D26 (1)
Weight, g/mol:	422.149611
ΔH_f, kcal/mol:	54.27
Dipole, Da:	6.34
IP(EA), eV:	-8.9(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-[1-[(3-chloro-2H-pyrazolo[4,3-c]pyridin-7-yl)methyl]piperidin-1-ium-4-yl]-2-pyridin-3-yl-1H-pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CCN(C1)C2=NC=C(C(=N2)[C@@H]3CCCN(C3)C(=O)C4=CC=NC=C4)C5=CN=CC=C5

DOS

IR

Vibrations