AP18   Click here for help

GtoPdb Ligand ID: 4134

Synonyms: AP 18 | AP-18
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 32.59
Molecular weight 209.06
XLogP 3.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ON=C(C(=Cc1ccc(cc1)Cl)C)C
Isomeric SMILES O/N=C(/C(=C/c1ccc(cc1)Cl)/C)\C
InChI InChI=1S/C11H12ClNO/c1-8(9(2)13-14)7-10-3-5-11(12)6-4-10/h3-7,14H,1-2H3/b8-7+,13-9+
InChI Key MHTJEUOFLVQMCL-NJHPPEEMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-N-[(3E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine
Synonyms Click here for help
AP 18 | AP-18
Database Links Click here for help
CAS Registry No. 55224-94-7 (source: Scifinder)
ChEMBL Ligand CHEMBL593902
GtoPdb PubChem SID 178100956
PubChem CID 9584673
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Tocris
AP 18
Cat. No. 3296