13211563 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 31 32 33 34 35 36 37 38 39 40 41 15 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 6 9 9 9 10 10 11 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 10 5 6 8 10 38 39 40 41 11 14 30 11 19 20 21 13 14 22 23 15 24 25 26 27 16 28 29 17 31 32 18 33 34 35 36 37 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6.3301 4.5981 7.1962 6.8301 3.732 4.0981 5.8301 5.0981 4.5981 5.4641 5.4641 3.732 3.732 4.5981 2.866 2.866 2 2 6.001 5.6762 6.0747 3.52 3.1215 3.9441 4.3426 4.8101 5.2087 2.654 2.2554 4.0611 3.0781 3.4766 1.788 1.3894 1.38 2 2.62 7.7331 7.4501 3.732 3.4781 3.19 3.19 3.69 2.324 3.69 2.324 4.056 4.056 1.19 2.69 1.69 -0.31 -1.31 0.19 -1.81 -2.81 -3.31 -4.31 2.38 1.1074 1.7977 0.2726 -0.4177 -1.8926 -1.2023 -0.3926 0.2977 -1.2274 -1.9177 1.5 -3.3926 -2.7023 -2.7274 -3.4177 -4.31 -4.93 -4.31 3.38 2.324 4.31 2.324 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 290 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723803000000000000000000000000000000000000000000000000000000000000001C08100820000800C90004020002C000100040000000800000000000000000800800000000020080000400000010008000011080000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(heptylamino)-1-phosphono-ethyl]phosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(heptylamino)-1-phosphonoethyl]phosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(heptylamino)-1-phosphonoethyl]phosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(heptylamino)-1-phosphonoethyl]phosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(heptylamino)-1-phosphono-ethyl]phosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(heptylamino)-1-phosphono-ethyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H23NO6P2/c1-2-3-4-5-6-7-10-8-9(17(11,12)13)18(14,15)16/h9-10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WRMHTOUCTOHPIY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.10006145 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H23NO6P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.10006145 18 0 0 0 0 0 0 0 1 -1