Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170110
Common NameIminoaspartic acid
Systematic Name2-imino-butanedioic acid
Synonyms-
Exact Mass
131.0219 (neutral)    Calculate m/z:
FormulaC4H5NO4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
PubChem CID796
HMDB IDHMDB0001131
InChIKeyNMUOATVLLQEYHI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)
SMILESC(=O)(O)C(=N)CC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
116.00Topological Polar
Surface Area
98.45Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP-0.43Molar
Refractivity
27.62