Geometry & MOs

Info

ID:	217962
PubChem CID:	85088660
Reduced:	ClFO2N5C20H23 (1)
Stoich.:	ABC2D5E20F23 (1)
Weight, g/mol:	420.093382
ΔH_f, kcal/mol:	-62.87
Dipole, Da:	5.69
IP(EA), eV:	-9.06(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-dihydroxyphenyl)-2-[[3-hydroxy-2-oxo-5-(phosphonooxymethyl)piperidin-4-yl]amino]propanoic acid

Drug info:

PubChemData

Smile

C1CN(CCC1C2C(C(NN2)C3=C(C=CC(=C3)Cl)F)C4=NC=NC=C4)C(=O)CO

DOS

IR

Vibrations