69410749 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 8 8 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 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 14 5 22 13 26 4 5 7 6 8 9 10 15 11 16 12 17 10 18 19 12 20 21 23 24 25 27 28 29 30 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 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 4.5089 4.9752 5.3749 5.3749 4.5089 4.5089 6.2688 6.2688 3.6428 3.6428 7.1749 7.1749 5.8413 0.5369 4.5089 6.2617 6.2617 3.1059 3.1059 7.7106 7.7106 3.9719 6.1513 6.3782 5.5313 4.4383 1.0739 0 0.2269 0.8469 3.4159 0.0369 4.9159 5.9159 4.4159 6.4159 4.3812 6.4506 4.9159 5.9159 4.8951 5.9367 0.5369 3.5353 7.0359 3.7613 7.0705 4.6059 6.2259 4.583 6.2488 3.1059 0 0.8469 1.0739 0.3469 3.8453 3.2253 4.0722 2.9983 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 4 5 6 7 8 9 11 4 5 7 6 8 9 10 11 12 10 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 135 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000306000000000000000C15000001A00000800000C048098023206C000020080022042000002000020200008880006088808362282111280700024C01108980780C0B00E80000100001800000000020000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methane;methanol;naphthalen-1-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 methane;methanol;1-naphthalenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methane;methanol;naphthalen-1-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methane;methanol;naphthalen-1-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methane;methanol;naphthalen-1-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 methane;methanol;1-naphthol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H8O.CH4O.CH4/c11-10-7-3-5-8-4-1-2-6-9(8)10;1-2;/h1-7,11H;2H,1H3;1H4 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 STYVTMIBBLKPJG-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.115029749 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H16O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C.CO.C1=CC=C2C(=C1)C=CC=C2O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C.CO.C1=CC=C2C(=C1)C=CC=C2O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.115029749 14 0 0 0 0 0 0 0 3 -1