14457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 8 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 3 -1 5 -1 6 -1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 10 20 13 13 14 15 14 15 21 22 23 11 12 13 14 16 17 15 18 19 1 1 1 2 1 1 2 2 1 1 1 1 1 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 3.6039 0.5123 2.822 1.2236 3.6039 4.5048 3.0446 6.2321 3.116 1.4132 1.8471 0.5123 1.8471 2.822 5.3311 1.8471 1.2427 0.3506 0.0352 0 3.653 2.5791 3.116 1.1828 1.2489 0.5593 0 2.1828 0.7489 3.7812 0.8784 7.0488 1.6828 2.5838 2.1167 0.7818 2.8063 1.3122 3.2038 2.7217 2.7152 1.7207 1.5982 7.3588 7.3588 6.4288 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 211 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623800000000200000000000000000000000000000000000000000000000000000001A00100800000C44808000000800000200080000900802000000000000000001400000010016000000004000052000010000CB26000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferric;ammonia;citrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonia;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azane;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azane;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azane;iron(3+);2-oxidanylpropane-1,2,3-tricarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferric;ammonia;citrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H8O7.Fe.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H3/q;+3;/p-3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FRHBOQMZUOWXQL-UHFFFAOYSA-K Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.965012 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H8FeNO7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.98 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.N.[Fe+3] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.N.[Fe+3] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 142 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.965012 15 0 0 0 0 0 0 0 3 -1