Geometry & MOs

Info

ID:	337194
PubChem CID:	127256759
Reduced:	N2O3C13H14 (1)
Stoich.:	A2B3C13D14 (1)
Weight, g/mol:	538.195131
ΔH_f, kcal/mol:	-88.76
Dipole, Da:	6.94
IP(EA), eV:	-8.79(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-O-benzyl 4-O-[(2-carbamoylphenyl)methyl] (2S)-2-aminobutanedioate;3-(3,4-dihydroxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

CC(=O)/C(=C\1/NCCO1)/C(=O)NC2=CC=CC=C2

DOS

IR

Vibrations