8768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 7 8 8 9 10 5 15 7 16 10 6 8 10 6 7 11 9 9 12 13 14 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 4.269 2.5369 6.001 5.135 4.269 5.135 3.403 4.269 3.403 6.001 5.672 4.269 2.866 6.538 4.8059 2 1.845 0.845 -2.155 -0.655 0.845 0.345 0.345 -1.155 -0.655 -1.155 0.655 -1.775 -0.965 -0.845 2.155 0.535 8 8 8 8 8 8 4 4 5 5 7 8 6 8 6 7 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 124 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180603000000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023006800002008802285280000200002420000888010688C809263282151280710124C0110999878ACC10CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3,4-dihydroxybenzaldehyde IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3,4-dihydroxybenzaldehyde IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3,4-dihydroxybenzaldehyde IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3,4-bis(oxidanyl)benzaldehyde IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3,4-dihydroxybenzaldehyde InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IBGBGRVKPALMCQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 138.031694 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H6O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 138.12074 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1C=O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1C=O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 57.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 138.031694 10 0 0 0 0 0 0 0 1 12