Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07819"

Predicate	Value (sorted: none)
rdfs:label	"(2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the cinnamic acid amides. These are amides of cinnamic acids. Cinnamic Acid Amides Organic Compounds Phenylpropanoids and Polyketides Cinnamic Acids and Derivatives Cinnamic Acid Amides Phenylpropenes Styrenes Chlorobenzenes Aryl Chlorides Enones Hydroxamic Acids Enolates Polyamines Organochlorides phenylpropene styrene chlorobenzene aryl chloride benzene aryl halide enone carboxamide group hydroxamic acid enolate carboxylic acid derivative polyamine organohalogen organochloride amine organonitrogen compound logP 1.65 ALOGPS logS -3 ALOGPS Water Solubility 1.95e-01 g/l ALOGPS logP 1.93 ChemAxon IUPAC Name (2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide ChemAxon Traditional IUPAC Name (2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide ChemAxon Molecular Weight 197.618 ChemAxon Monoisotopic Weight 197.024356212 ChemAxon SMILES ONC(=O)\C=C\C1=CC=C(Cl)C=C1 ChemAxon Molecular Formula C9H8ClNO2 ChemAxon InChI InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+ ChemAxon InChIKey InChIKey=YPYUWBDOEMPXSK-ZZXKWVIFSA-N ChemAxon Polar Surface Area (PSA) 49.33 ChemAxon Refractivity 51.45 ChemAxon Polarizability 19.23 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.56 ChemAxon pKa (strongest basic) -5.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11694089 PubChem Substance 99444290 ChemSpider 9868814 PDB GB5 BE0004101 Botulinum neurotoxin type A Clostridium botulinum # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Botulinum neurotoxin type A botA Clostridium botulinum UniProtKB P10845 UniProt Accession BXA1_CLOBO BE0004102 BoNT/A Clostridium botulinum # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown BoNT/A bont/a Clostridium botulinum UniProtKB Q7B8V4 UniProt Accession Q7B8V4_CLOBO "

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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