Geometry & MOs

Info

ID:	167168
PubChem CID:	74790379
Reduced:	ON6C23H33 (1)
Stoich.:	AB6C23D33 (1)
Weight, g/mol:	387.185472
ΔH_f, kcal/mol:	20.47
Dipole, Da:	3.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.197012
Charge, e:	1

Chem-info

IUPAC name:

[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl-methyl-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azanium

Drug info:

PubChemData

Smile

CC1=CC=CN2C1=NC(=C2C[NH2+]C(C)CN3C(=CC(=N3)C)C)C(=O)N4CCCCC4

DOS

IR

Vibrations