Geometry & MOs

Info

ID:	173690
PubChem CID:	75669568
Reduced:	ON5C23H34 (1)
Stoich.:	AB5C23D34 (1)
Weight, g/mol:	464.26372
ΔH_f, kcal/mol:	28.34
Dipole, Da:	5.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755668
Charge, e:	1

Chem-info

IUPAC name:

(4-methylpiperazin-4-ium-1-yl)-[1-propyl-5-[[2-(trifluoromethyl)phenyl]methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

Drug info:

PubChemData

Smile

CCN1C2=C(CC(CC2)[NH2+]CCC3=CC=CC=C3)C(=N1)C(=O)N4CCN(CC4)C

DOS

IR

Vibrations