197024 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 42 43 44 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 43 18 44 17 18 11 39 40 12 41 42 8 9 19 20 10 21 22 11 23 24 12 25 26 27 28 29 30 14 15 31 32 16 33 34 17 35 36 18 37 38 1 1 1 1 2 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 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 42 43 44 6.5991 0.5369 5.7331 1.403 6.5991 0.5369 4.001 3.135 4.8671 2.269 5.7331 1.403 4.001 3.135 4.8671 2.269 5.7331 1.403 4.3996 3.6025 2.7365 3.5335 4.4685 5.2656 2.6675 1.8705 6.1316 5.3346 1.0044 1.8015 4.3996 3.6025 2.7365 3.5335 4.4685 5.2656 2.6675 1.8705 7.136 6.5991 0 0.5369 7.136 0 1 1.5 2.5 0 5.12 5.62 5.62 5.12 5.12 5.62 5.62 5.12 1.5 1 1 1.5 1.5 1 6.095 6.095 4.645 4.645 4.645 4.645 6.095 6.095 6.095 6.095 4.645 4.645 1.975 1.975 0.5251 0.5251 0.5251 0.5251 1.975 1.975 5.43 4.5 5.31 6.24 1.31 1.19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 145 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800000000000000000000000000000000000000000000000000000000000000001E00100800000800C180040008004002000800009008000000000000000000810000000000120080000040000410000000019848000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 adipic acid;hexane-1,6-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexane-1,6-diamine;hexanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexane-1,6-diamine;hexanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexane-1,6-diamine;hexanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexane-1,6-diamine;hexanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 adipic acid;6-aminohexylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H16N2.C6H10O4/c7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10/h1-8H2;1-4H2,(H,7,8)(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UFFRSDWQMJYQNE-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.18925731 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H26N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCCN)CCN.C(CCC(=O)O)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCCN)CCN.C(CCC(=O)O)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.18925731 18 0 0 0 0 0 0 0 2 -1