454375

Source:http://linkedlifedata.com/resource/chembl/compound/454375

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:synonym	synonym:454375_CB-1837_RESEARCH_CODE
chemicalCompound:standardIn...	InChI=1S/C8H7N3O4/c12-10(13)6-1-2-7(9-3-4-9)8(5-6)11(14)15/h1-2,5H,3-4H2
chemicalCompound:standardIn...	TVSWGBWBKSQDMI-UHFFFAOYSA-N
chemicalCompound:canonicalS...	[O-][N+](=O)c1ccc(N2CC2)c(c1)[N+](=O)[O-]
chemicalCompound:molecularF...	C8H7N3O4
chemicalCompound:moleculeId	454375
chemicalCompound:mwFreebase	209.159
chemicalCompound:alogp	1.599
chemicalCompound:hba	5
chemicalCompound:hbd	0
chemicalCompound:psa	94.65
chemicalCompound:rtb	3
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdLogP	1.523
chemicalCompound:acdLogD	1.523
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	209.159
chemicalCompound:chemblId	CHEMBL507186
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:554375
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:2589718, activity:7505070