Geometry & MOs

Info

ID:	216967
PubChem CID:	85087044
Reduced:	BN2O3C17H28 (1)
Stoich.:	AB2C3D17E28 (1)
Weight, g/mol:	320.08558
ΔH_f, kcal/mol:	-165.05
Dipole, Da:	2.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766900
Charge, e:	0

Chem-info

IUPAC name:

3-[3,5,6-trioxo-2-(1,2,3-trihydroxy-2-methylpropyl)piperazin-2-yl]oxypropanoic acid

Drug info:

PubChemData

Smile

[B-]12(C3CCCN3C(=O)C(N1)C)OC4CC5CC(C5(C)C)C4(O2)C

DOS

IR

Vibrations