Geometry & MOs

Info

ID:	321678
PubChem CID:	126666783
Reduced:	BrON3C16H16 (1)
Stoich.:	ABC3D16E16 (1)
Weight, g/mol:	421.162915
ΔH_f, kcal/mol:	16.58
Dipole, Da:	3.96
IP(EA), eV:	-9.2(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2-chloro-3,4-dihydropyridin-3-yl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-3a,4-dihydro-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=NC2=CN=C3C=CC(=CC3=C2N1C4CCOCC4)Br

DOS

IR

Vibrations