A-967079   Click here for help

GtoPdb Ligand ID: 6280

Synonyms: A 967079 | A967079
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 3
Topological polar surface area 32.59
Molecular weight 207.11
XLogP 3.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(=NO)C(=Cc1ccc(cc1)F)C
Isomeric SMILES CC/C(=N\O)/C(=C/c1ccc(cc1)F)/C
InChI InChI=1S/C12H14FNO/c1-3-12(14-15)9(2)8-10-4-6-11(13)7-5-10/h4-8,15H,3H2,1-2H3/b9-8+,14-12+
InChI Key HKROEBDHHKMNBZ-CHBKHGQFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(NE)-N-[(E)-1-(4-fluorophenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine
Synonyms Click here for help
A 967079 | A967079
Database Links Click here for help
CAS Registry No. 1170613-55-4 (source: SciFinder)
GtoPdb PubChem SID 178102900
PubChem CID 42641861
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Tocris
A 967079
Cat. No. 4716