Geometry & MOs

Info

ID:	217530
PubChem CID:	85087949
Reduced:	O7C20H20 (1)
Stoich.:	A7B20C20 (1)
Weight, g/mol:	372.157288
ΔH_f, kcal/mol:	-136.42
Dipole, Da:	4.22
IP(EA), eV:	-10.35(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate

Drug info:

PubChemData

Smile

CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C57C(O7)C8C4(C2=O)O8)COC6=O)C

DOS

IR

Vibrations