101297 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 6 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 12 12 12 13 13 13 2 3 5 4 10 6 9 8 12 7 14 8 15 11 13 16 11 17 18 19 20 21 22 23 24 25 26 27 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 4.5981 3.732 4.5981 2.866 5.492 3.732 6.3981 2.866 5.492 3.732 6.3981 2 7.2622 5.4848 3.732 2.3291 5.4848 3.112 3.732 4.352 6.9338 1.69 1.4631 2.31 6.9501 7.7979 7.5742 -0.0173 -0.5173 0.9827 -0.0173 -0.552 1.4827 -0.0381 0.9827 1.5173 -1.5173 1.0035 -0.5173 -0.5415 -1.172 2.1027 1.2927 2.1373 -1.5173 -2.1373 -1.5173 1.3156 0.0196 -0.8273 -1.0543 -1.0772 -0.8535 -0.0057 8 8 8 8 8 8 8 8 8 8 8 1 1 1 2 3 3 4 5 6 7 9 2 3 5 4 6 9 8 7 8 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 173 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0700000000000000000000000000000000000000000306000000000000000C15000001800000000000C008018003200C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,7-trimethylnaphthalene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,7-trimethylnaphthalene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,7-trimethylnaphthalene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,7-trimethylnaphthalene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,7-trimethylnaphthalene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sapotalene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H14/c1-9-4-6-12-7-5-10(2)11(3)13(12)8-9/h4-8H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FXPNJTQSNLVWST-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 170.109550447 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 170.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)C=CC(=C2C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)C=CC(=C2C)C 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 2021.10.14 170.109550447 13 0 0 0 0 0 0 0 1 -1