Geometry & MOs

Info

ID:	396824
PubChem CID:	135029281
Reduced:	OH14C30 (2)
Stoich.:	AB14C30 (2)
Weight, g/mol:	300.099774
ΔH_f, kcal/mol:	331.98
Dipole, Da:	6.14
IP(EA), eV:	-8.63(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2S)-2-hydroxy-3-methoxy-3-oxo-1-phenylpropyl] benzoate

Drug info:

Smile

C1=CC=C2C(=C1)C3=C([C@@H]4C5=C([C@H]3O4)C6=C7C8=C(C=CC9=C8C1=C(C=C9)C=CC5=C17)C=C6)C1=CC=CC=C1C1=C2C2C3=C(C1O2)C1=C2C4=C(C=CC5=C4C4=C(C=C5)C=CC3=C42)C=C1

DOS

IR

Vibrations