super cinnamaldehyde   Click here for help

GtoPdb Ligand ID: 6270

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 37.38
Molecular weight 201.08
XLogP 1.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)C=C1c2ccccc2N(C1=O)C
Isomeric SMILES CC(=O)/C=C/1\c2ccccc2N(C1=O)C
InChI InChI=1S/C12H11NO2/c1-8(14)7-10-9-5-3-4-6-11(9)13(2)12(10)15/h3-7H,1-2H3/b10-7+
InChI Key CZKBLHCEDVWPRN-JXMROGBWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3E)-1-methyl-3-(2-oxopropylidene)indol-2-one
Database Links Click here for help
ChEMBL Ligand CHEMBL402589
GtoPdb PubChem SID 178102890
PubChem CID 12480411
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