3083585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 12 12 13 6 19 7 20 8 21 5 6 8 7 9 10 11 12 13 14 11 15 16 13 17 18 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 2 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 2.866 2.866 4.6144 3.732 3.732 2.866 2.866 4.626 4.626 2 2 5.5321 5.5321 4.6188 1.4631 1.4631 6.0678 6.0678 2.3291 2.3291 5.1477 -1.9796 2.0204 -2.0142 -0.4796 0.5204 -0.9796 1.0204 -1.0143 1.055 -0.4796 0.5204 -0.5004 0.5412 1.675 -0.7896 0.8304 -0.8125 0.8533 -2.2896 2.3304 -2.3304 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 5 6 7 8 9 10 12 5 6 8 7 9 10 11 12 13 11 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 183 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000306000000000000000C15000001A00000800000C048098003006C000020080022042000002000020200008880006088808272282111280700025C015089807C0C0B00E81000100001800000200020000300000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 naphthalene-1,4,5-triol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 naphthalene-1,4,5-triol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 naphthalene-1,4,5-triol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 naphthalene-1,4,5-triol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 naphthalene-1,4,5-triol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H8O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,11-13H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NHEVNUARLCWEED-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 176.047344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H8O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 176.16872 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC2=C(C=CC(=C2C(=C1)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC2=C(C=CC(=C2C(=C1)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 60.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 176.047344 13 0 0 0 0 0 0 0 1 38