136332 1 2 3 4 5 8 8 6 6 6 1 2 3 3 4 5 4 5 2 2 2 2 1 5 255 1 2 3 4 5 5.4641 2 3.732 4.5981 2.866 1 -1 0 0.5 -0.5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 91.3 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037100403000000000000000000000000000000000000000000000000000000000000000000A000000000008000080000000000000008800005000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 propa-1,2-diene-1,3-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 propa-1,2-diene-1,3-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 propa-1,2-diene-1,3-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 propa-1,2-diene-1,3-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 propa-1,2-diene-1,3-dione InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C3O2/c4-2-1-3-5 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GNEVIACKFGQMHB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 67.989829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C3O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 68.0309 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(=C=O)=C=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(=C=O)=C=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 34.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 67.989829 5 0 0 0 0 0 0 0 1 1