9-anthroic acid   Click here for help

GtoPdb Ligand ID: 4113

Synonyms: 9-AC | anthracene-10-carboxylic acid
Compound class: Synthetic organic

9-anthroic acid is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 37.3
Molecular weight 222.07
XLogP 4.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES OC(=O)c1c2ccccc2cc2c1cccc2
Isomeric SMILES OC(=O)c1c2ccccc2cc2c1cccc2
InChI InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)
InChI Key XGWFJBFNAQHLEF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
anthracene-9-carboxylic acid
Synonyms Click here for help
9-AC | anthracene-10-carboxylic acid
Database Links Click here for help
CAS Registry No. 723-62-6 (source: Scifinder)
ChEBI CHEBI:34507
ChEMBL Ligand CHEMBL1513985
GtoPdb PubChem SID 178100935
PubChem CID 2201
Search Google for chemical match using the InChIKey XGWFJBFNAQHLEF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XGWFJBFNAQHLEF
UniChem Compound Search for chemical match using the InChIKey XGWFJBFNAQHLEF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XGWFJBFNAQHLEF-UHFFFAOYSA-N

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Tocris
9-AC (links to external site)
Cat. No. 0963