Geometry & MOs

Info

ID:	132540
PubChem CID:	51376140
Reduced:	SN4O4C24H29 (1)
Stoich.:	AB4C4D24E29 (1)
Weight, g/mol:	469.190952
ΔH_f, kcal/mol:	-87.31
Dipole, Da:	3.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.083443
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=N[NH+]=C(C3=CC=CC=C32)N4CCOCC4)S(=O)(=O)NC[C@H]5CCCO5

DOS

IR

Vibrations