Geometry & MOs

Info

ID:	431309
PubChem CID:	135171380
Reduced:	ON2C9H12 (2)
Stoich.:	AB2C9D12 (2)
Weight, g/mol:	416.161518
ΔH_f, kcal/mol:	-25.91
Dipole, Da:	4.16
IP(EA), eV:	-8.59(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one

Drug info:

PubChemData

Smile

CCC1=C(C(=NC=N1)N2CCC(CC2)OC3=CN=C(C=C3)OC)C

DOS

IR

Vibrations