641746

Source:http://linkedlifedata.com/resource/chembl/compound/641746

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:675
chemicalCompound:standardIn...	InChI=1S/C11H13ClN2.C2H2O4/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8;3-1(4)2(5)6/h1,4,6,8-10,14H,2-3,5H2;(H,3,4)(H,5,6)
chemicalCompound:standardIn...	CQUYLZUCLDKZFJ-UHFFFAOYSA-N
chemicalCompound:canonicalS...	OC(=O)C(=O)O.Clc1ccc(cn1)C2CC3CCC2N3
chemicalCompound:molecularF...	C13H15ClN2O4
chemicalCompound:moleculeId	641746
chemicalCompound:mwFreebase	208.687
chemicalCompound:alogp	1.838
chemicalCompound:hba	2
chemicalCompound:hbd	1
chemicalCompound:psa	24.92
chemicalCompound:rtb	1
chemicalCompound:ro3Pass	Y
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	1.98
chemicalCompound:acdLogD	-0.503
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	298.722
chemicalCompound:acdMostBpk...	10.07
chemicalCompound:chemblId	CHEMBL1160207
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:741746
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:313598