70542142 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 8 8 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 2 2 3 3 3 4 4 5 5 5 7 7 8 9 9 9 10 11 11 12 12 13 14 14 15 15 6 24 10 25 4 6 11 7 10 6 8 9 8 16 17 14 18 19 12 13 20 13 21 22 15 23 26 27 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 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 5.4641 7.2125 6.3301 6.3301 4.5981 5.4641 5.4641 4.5981 3.732 7.2241 7.2241 8.1301 8.1301 2.866 2 5.4641 4.0611 3.3335 4.1306 7.2169 8.6659 8.6659 2.866 4.9272 7.7458 1.4631 2 -2.0204 2.0142 -0.5204 0.4796 -0.5204 -1.0204 0.9796 0.4796 -1.0204 1.0143 -1.055 0.5004 -0.5412 -0.5204 -1.0204 1.5996 0.7896 -1.4953 -1.4953 -1.675 0.8125 -0.8533 0.0996 -2.3304 2.3304 -0.7104 -1.6404 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 4 5 5 7 10 11 12 4 6 11 7 10 6 8 8 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 227 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000306000000000000000C15000001A00000800000C048098003006C000020080022042000002000020200008880006088808262282111280700024C011089807C0C0F00EC0000300001800008000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-allylnaphthalene-1,5-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-prop-2-enylnaphthalene-1,5-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-prop-2-enylnaphthalene-1,5-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-prop-2-enylnaphthalene-1,5-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-prop-2-enylnaphthalene-1,5-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-allylnaphthalene-1,5-diol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H12O2/c1-2-4-9-7-8-10-11(13(9)15)5-3-6-12(10)14/h2-3,5-8,14-15H,1,4H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XJHPAIMMKYRJEG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.083729621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H12O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=C(C2=C(C=C1)C(=CC=C2)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=C(C2=C(C=C1)C(=CC=C2)O)O 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 2021.05.07 200.083729621 15 0 0 0 0 0 0 0 1 -1