Geometry & MOs

Info

ID:	132539
PubChem CID:	51375933
Reduced:	SN3O5H18C22 (1)
Stoich.:	AB3C5D18E22 (1)
Weight, g/mol:	469.190952
ΔH_f, kcal/mol:	-7.12
Dipole, Da:	5.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.828752
Charge, e:	1

Chem-info

IUPAC name:

2-methyl-5-(4-morpholin-4-ylphthalazin-3-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1[C@@H](C(=C(N=C1[O-])SCC2=CC=CC=C2)C#N)C3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations