Geometry & MOs

Info

ID:	36771
PubChem CID:	8012523
Reduced:	ClN3O5H18C20 (1)
Stoich.:	AB3C5D18E20 (1)
Weight, g/mol:	277.095023
ΔH_f, kcal/mol:	-72.42
Dipole, Da:	3.75
IP(EA), eV:	-9.87(-1.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-])C

DOS

IR

Vibrations