Geometry & MOs

Info

ID:	440205
PubChem CID:	135230115
Reduced:	SN2O2H20C23 (1)
Stoich.:	AB2C2D20E23 (1)
Weight, g/mol:	310.105253
ΔH_f, kcal/mol:	-5.52
Dipole, Da:	8.85
IP(EA), eV:	-8.36(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-(acetyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(N(C2=C1C=C3C=C(C(=O)OC3=C2)C4=NC5=CC=CC=C5S4)C)(C)C

DOS

IR

Vibrations