70678709 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 11 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 -1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 13 13 14 14 15 15 16 16 17 2 11 10 13 26 12 8 10 11 9 10 14 13 18 19 12 15 12 20 21 16 22 17 23 17 24 25 7 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 4.269 4.269 6.001 2.5369 6.001 5.135 6.8671 4.269 6.8671 6.001 5.135 6.001 3.403 7.761 7.761 8.6671 8.6671 3.8705 4.6675 3.8015 3.0044 7.7538 7.7538 9.2028 9.2028 2 2 1 -2 -1 2 -0.5 -0.5 -1 0.5 -1 0.5 1 -0.5 -1.0347 1.0347 -0.5208 0.5208 -1.475 -1.475 -0.0251 -0.0251 -1.6546 1.6546 -0.8329 0.8329 -0.69 8 8 8 8 8 8 7 7 9 14 15 16 9 14 15 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 362 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 1 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 00000371C0703820000000000000000000000000000000000000304000000000000000810000001A00000800000C04A098023000800002008802A05200020200002420000888014000C808303280151080610024C0010889878BCCF08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-(2-hydroxyethyl)-1,4-dioxo-naphthalen-2-olate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-(2-hydroxyethyl)-1,4-dioxo-2-naphthalenolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-(2-hydroxyethyl)-1,4-dioxonaphthalen-2-olate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-(2-hydroxyethyl)-1,4-dioxonaphthalen-2-olate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-(2-hydroxyethyl)-1,4-bis(oxidanylidene)naphthalen-2-olate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-(2-hydroxyethyl)-1,4-diketo-naphthalen-2-olate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H10O4.Na/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16;/h1-4,13,16H,5-6H2;/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NNKGFBSOJQBFRK-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.03985305 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H9NaO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.19 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)C(=C(C2=O)[O-])CCO.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)C(=C(C2=O)[O-])CCO.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.03985305 17 0 0 0 0 0 0 0 2 -1