69677413 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 29 30 11 11 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 -1 4 -1 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 7 27 28 8 29 30 9 11 10 12 13 19 14 20 15 21 16 22 17 23 18 24 17 25 18 26 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 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 29 30 0.5369 5.3429 6.2089 1.403 6.2089 1.403 6.2089 1.403 7.0749 0.5369 5.3429 2.269 7.0749 0.5369 5.3429 2.269 6.2089 1.403 7.6118 0 4.8059 2.8059 7.6118 0 4.8059 2.8059 6.7458 5.672 1.9399 0.866 0 0 0.5 0.5 4.5 4.5 3.5 3.5 3 3 3 3 2 2 2 2 1.5 1.5 3.31 3.31 3.31 3.31 1.69 1.69 1.69 1.69 4.81 4.81 4.81 4.81 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 11 12 13 14 15 16 9 11 10 12 13 14 15 16 17 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733030000000000000000000000000000000000000306000000000000000014000001E0010000000080C81900030C680400000800024424000820000202200088800066C8808262280919380300064D01108C807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-aminophenolate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-aminophenolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-aminophenolate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-aminophenolate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-azanylphenolate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-aminophenolate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C6H7NO.2Na/c2*7-5-1-3-6(8)4-2-5;;/h2*1-4,8H,7H2;;/q;;2*+1/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LPDYFCUZTIGTHZ-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.06941619 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12N2Na2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N)[O-].C1=CC(=CC=C1N)[O-].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N)[O-].C1=CC(=CC=C1N)[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.06941619 18 0 0 0 0 0 0 0 4 -1