Geometry & MOs

Info

ID:	165562
PubChem CID:	74567437
Reduced:	NO2C16H22 (1)
Stoich.:	AB2C16D22 (1)
Weight, g/mol:	433.197712
ΔH_f, kcal/mol:	-42.44
Dipole, Da:	5.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.415898
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3-benzodioxol-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine

Drug info:

PubChemData

Smile

CCC(CO)[NH2+]CC1=CC2=C(C=C1)C=C(C=C2)OC

DOS

IR

Vibrations