Geometry & MOs

Info

ID:	146306
PubChem CID:	53667262
Reduced:	ClNOC20H20 (1)
Stoich.:	ABCD20E20 (1)
Weight, g/mol:	300.193674
ΔH_f, kcal/mol:	10.57
Dipole, Da:	5.55
IP(EA), eV:	-8.82(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(1S,2S,3R,4R)-3-(4-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butoxy]acetic acid

Drug info:

PubChemData

Smile

CCCOC1=CC2=C(C=C1)C(=NCC2)C=CC3=CC=C(C=C3)Cl

DOS

IR

Vibrations