Geometry & MOs

Info

ID:	32434
PubChem CID:	7826471
Reduced:	ClNO2C11H17 (1)
Stoich.:	ABC2D11E17 (1)
Weight, g/mol:	398.093643
ΔH_f, kcal/mol:	-69.49
Dipole, Da:	6.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.029078
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

Drug info:

PubChemData

Smile

CC(CO)(CO)[NH2+]CC1=CC=C(C=C1)Cl

DOS

IR

Vibrations