Geometry & MOs

Info

ID:	135631
PubChem CID:	51906732
Reduced:	ClN3O3C22H31 (1)
Stoich.:	AB3C3D22E31 (1)
Weight, g/mol:	382.189257
ΔH_f, kcal/mol:	-58.9
Dipole, Da:	5.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.872930
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

Drug info:

PubChemData

Smile

C[NH+](CCC1=CC=CC=N1)[C@@H]2CCN(C[C@H]2O)CC3=C(C(=CC(=C3)Cl)OC)OC

DOS

IR

Vibrations