CHEBI:229530 - A-438079 hydrochloride hydrate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name A-438079 hydrochloride hydrate
ChEBI ID CHEBI:229530
Stars This entity has been manually annotated by a third party.
Submitter Doug Howe
Supplier Information
Download Molfile XML SDF
Formula C13H9Cl2N5.H2O.ClH
Net Charge 0
Average Mass 360.620
Monoisotopic Mass 359.01074
InChI InChI=1S/C13H9Cl2N5.ClH.H2O/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9;;/h1-7H,8H2;1H;1H2
InChIKey ZHFJJBAKSROKNO-UHFFFAOYSA-N
SMILES ClC1=C(C=2N(N=NN2)CC=3C=NC=CC3)C=CC=C1Cl.Cl[H].O([H])[H]
ChEBI Ontology
Outgoing A-438079 hydrochloride hydrate (CHEBI:229530) is a organic molecular entity (CHEBI:50860)
Citation Waiting for Citations Type Source
35585187 PubMed citation SUBMITTER