4-aminobutanal   

GtoPdb Ligand ID: 6606

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 43.09
Molecular weight 87.07
XLogP -0.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCCCC=O
Isomeric SMILES NCCCC=O
InChI InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2
InChI Key DZQLQEYLEYWJIB-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
4-aminobutanal
Database Links
CAS Registry No. 4390-05-0 (source: Scifinder)
ChEBI CHEBI:17769
ChEMBL Ligand CHEMBL2261442
GtoPdb PubChem SID 178103219
PubChem CID 118
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