8141 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 10 11 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 24 25 26 27 28 29 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 5.4641 6.3301 4.5981 7.1962 3.732 8.0622 2.866 8.9282 2 5.0656 5.8626 6.7287 5.9316 4.9966 4.1996 6.7976 7.5947 3.3335 4.1306 8.4607 7.6636 3.2646 2.4675 8.6182 9.4651 9.2382 1.69 1.4631 2.31 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7869 -0.56 0.2869 0.2869 -0.56 -0.7869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 33.3 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000000000000000000000000000000000000000000000020000000000000000000000010080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nonane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nonane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nonane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nonane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nonane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nonane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BKIMMITUMNQMOS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 128.156500638 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H20 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 128.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 128.156500638 9 0 0 0 0 0 0 0 1 -1