Structure database (LMSD)

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LM IDLMFA01100037
Common Name4-amino-4-cyano-butanoic acid
Systematic Name4-amino-4-cyano-butanoic acid
Synonyms4-Amino-4-cyanobutanoic acid
Exact Mass
128.0586 (neutral)    Calculate m/z:
FormulaC5H8N2O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassAmino fatty acids [FA0110]
PubChem CID440769
KEGG IDC05715
CHEBI ID28474
InChIKeyDXWQLTOXWVWMOH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)
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SMILES
OC(=O)CCC(N)C#N
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
126.72Topological Polar
Surface Area
87.11Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP-0.01Molar
Refractivity
30.97