Structure Database (LMSD)

Common Name
4-amino-4-cyano-butanoic acid
Systematic Name
4-amino-4-cyano-butanoic acid
Synonyms
  • 4-Amino-4-cyanobutanoic acid
LM ID
LMFA01100037
Status
Active
Exact Mass
Calculate m/z
128.058578
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DXWQLTOXWVWMOH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)
SMILES (Click to copy)
OC(=O)CCC(N)C#N

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 126.72
Topological Polar Surface Area 87.11
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP -0.01
Molar Refractivity 30.97

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Created at
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Updated at
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