Geometry & MOs

Info

ID:	83901
PubChem CID:	49862304
Reduced:	ClSN3O3C20H26 (1)
Stoich.:	ABC3D3E20F26 (1)
Weight, g/mol:	409.19026
ΔH_f, kcal/mol:	-112.43
Dipole, Da:	5.7
IP(EA), eV:	-8.9(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R)-3-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone

Drug info:

PubChemData

Smile

CCS(=O)(=O)NC1=CN=CC(=C1)C2=CC=CC=C2O[C@H]3C[C@H]4C[C@@H]3CNC4.Cl

DOS

IR

Vibrations