70638364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 27 28 17 25 18 26 17 18 8 9 11 10 12 15 17 13 19 14 20 16 21 14 18 22 16 23 24 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0 5.6929 8.7681 3.5614 7.0362 4.4274 7.0255 7.0255 7.9195 6.1595 6.1595 7.9195 5.2935 5.2935 8.8255 8.8255 7.9079 4.4274 6.1595 6.1595 7.9123 4.7565 9.3613 9.3613 8.7609 3.0245 1 6.6929 3.5945 0 3.1506 6.1951 3.1706 7.6951 5.1951 6.1951 4.6605 6.6951 4.6951 6.7298 6.1951 5.1951 5.1743 6.216 3.6606 6.6951 7.3151 4.0751 7.3498 4.8851 4.8623 6.528 2.5306 6.5051 3.5945 0 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 8 9 10 11 12 13 15 8 9 11 10 12 15 13 14 16 14 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 299 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800060000000000000000000000000000000000306000000000000000C15000001A00000800000C008098003008C0000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 naphthalene-1,6-dicarboxylic acid;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 naphthalene-1,6-dicarboxylic acid;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 naphthalene-1,6-dicarboxylic acid;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 naphthalene-1,6-dicarboxylic acid;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 naphthalene-1,6-dicarboxylic acid;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 naphthalene-1,6-dicarboxylic acid;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H8O4.2ClH/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)12(15)16;;/h1-6H,(H,13,14)(H,15,16);2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JYCOIGZVTNHGIO-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.9956142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H10Cl2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.11 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C=CC(=C2)C(=O)O)C(=C1)C(=O)O.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C=CC(=C2)C(=O)O)C(=C1)C(=O)O.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.9956142 18 0 0 0 0 0 0 0 3 -1