4807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 9 10 4 5 9 6 10 7 11 8 12 8 13 14 15 16 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5.4641 2 4.5981 3.732 5.4641 3.732 5.4641 4.5981 4.5981 2.866 6.001 3.1951 6.001 4.5981 4.0611 2.866 1.75 -0.25 0.25 -0.25 -0.25 -1.25 -1.25 -1.75 1.25 0.25 0.06 -1.56 -1.56 -2.37 1.56 0.87 8 8 8 8 8 8 3 3 4 5 6 7 4 5 6 7 8 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 115 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180703000000000000000000000000000000000000000300000000000000000010000001A00000000000C00A098023000800000008802285280000200002400000888010000C80820328015108021002080000889870988808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 phthalaldehyde IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 phthalaldehyde IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 phthalaldehyde IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 phthalaldehyde IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 phthalaldehyde InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZWLUXSQADUDCSB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 134.036779 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H6O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 134.13204 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)C=O)C=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)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 2011.09.13 134.036779 10 0 0 0 0 0 0 0 1 1