Geometry & MOs

Info

ID:	174238
PubChem CID:	75743980
Reduced:	SN2O4C21H25 (1)
Stoich.:	AB2C4D21E25 (1)
Weight, g/mol:	432.108814
ΔH_f, kcal/mol:	-79.64
Dipole, Da:	12.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.883333
Charge, e:	0

Chem-info

IUPAC name:

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C=C2C(=O)C3=C(O2)C(=C(C=C3)O)C[NH+]4CCN(CC4)CCO

DOS

IR

Vibrations