87654

Source:http://linkedlifedata.com/resource/chembl/compound/87654

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C12H7N3O2/c1-15-10-3-2-8(16)4-9(10)11(12(15)17)7(5-13)6-14/h2-4,16H,1H3
chemicalCompound:standardIn...	LTRIUTQNCXXORF-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CN1C(=O)C(=C(C#N)C#N)c2cc(O)ccc12
chemicalCompound:molecularF...	C12 H7 N3 O2
chemicalCompound:moleculeId	87654
chemicalCompound:mwFreebase	225.203
chemicalCompound:alogp	0.894
chemicalCompound:hba	4
chemicalCompound:hbd	1
chemicalCompound:psa	88.12
chemicalCompound:rtb	0
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	8.884
chemicalCompound:acdLogP	0.036
chemicalCompound:acdLogD	0
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	225.203
chemicalCompound:chemblId	CHEMBL56201
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:187654
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:activity	activity:1181975