Geometry & MOs

Info

ID:	148713
PubChem CID:	53788382
Reduced:	SCl2N2O8H26C32 (1)
Stoich.:	AB2C2D8E26F32 (1)
Weight, g/mol:	288.13953
ΔH_f, kcal/mol:	-212.49
Dipole, Da:	4.13
IP(EA), eV:	-9.35(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-4-[2-[(1R,2S)-1-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1COC2=NC3=C(O2)C=CC(=C3)Cl)C(=O)NC4=C(C=CC(=C4)CCCS(=O)(=O)C5=CC=C(C=C5)Cl)OCC(=O)O

DOS

IR

Vibrations