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GtoPdb Ligand ID: 5139

Synonyms: 1-aminooxy-3-aminopropane
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 61.27
Molecular weight 90.08
XLogP -1.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCCON
Isomeric SMILES NCCCON
InChI InChI=1S/C3H10N2O/c4-2-1-3-6-5/h1-5H2
InChI Key VSZFWDPIWSPZON-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
O-(3-aminopropyl)hydroxylamine
Synonyms Click here for help
1-aminooxy-3-aminopropane
Database Links Click here for help
CAS Registry No. 98532-00-4
ChEMBL Ligand CHEMBL281021
GtoPdb PubChem SID 178101831
PubChem CID 65020
RCSB PDB Ligand XAP
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