Geometry & MOs

Info

ID:	396344
PubChem CID:	135028114
Reduced:	O4C11H11 (2)
Stoich.:	A4B11C11 (2)
Weight, g/mol:	448.115818
ΔH_f, kcal/mol:	-246.27
Dipole, Da:	5.42
IP(EA), eV:	-8.8(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)phenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H]1[C@H](COC1=O)C(C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5

DOS

IR

Vibrations