Geometry & MOs

Info

ID:	37020
PubChem CID:	8016193
Reduced:	NO6C23H26 (1)
Stoich.:	AB6C23D26 (1)
Weight, g/mol:	274.047738
ΔH_f, kcal/mol:	-241.43
Dipole, Da:	7.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761194
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3H-2-benzofuran-1-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C(C(=O)O2)CC(=O)N[C@@H](CC(C)C)C(=O)[O-])C)C3=C1C(=C(O3)C)C

DOS

IR

Vibrations