Geometry & MOs

Info

ID:	133458
PubChem CID:	51530776
Reduced:	SO3N5C17H18 (1)
Stoich.:	AB3C5D17E18 (1)
Weight, g/mol:	285.100108
ΔH_f, kcal/mol:	13.25
Dipole, Da:	4.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.147185
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-2-amino-2-oxo-1-phenylethyl] 2-phenoxyacetate

Drug info:

PubChemData

Smile

CC[C@@H](C(=O)NC1=NOC(=C1)C)SC2=NC3=C(C(=CC(=N3)C)C)C(=N2)[O-]

DOS

IR

Vibrations