Geometry & MOs

Info

ID:	132505
PubChem CID:	51372023
Reduced:	OSN3H16C18 (1)
Stoich.:	ABC3D16E18 (1)
Weight, g/mol:	304.181373
ΔH_f, kcal/mol:	56.95
Dipole, Da:	5.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.107433
Charge, e:	1

Chem-info

IUPAC name:

1-(4-methylpiperidin-1-yl)-4-phenylphthalazin-2-ium

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N=C(C2=C(N=C(S2)N)C3=CC=CC=C3)[O-])C

DOS

IR

Vibrations