4059 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 8 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 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 5 6 4 26 7 27 5 7 14 15 16 8 9 17 18 10 11 12 19 13 20 21 22 23 13 24 25 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 4 2 5 7 14 3 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 3.732 3.732 5.4641 4.5981 4.5981 3.732 5.4641 2.866 4.5981 2.866 2 4.5981 3.732 4.5981 4.8101 5.2087 5.6762 6.0747 5.135 2.3291 2.31 1.4631 1.69 5.135 3.732 3.732 6.001 -0.155 1.845 2.845 1.345 0.345 -1.155 1.845 -1.655 -1.655 -2.655 -1.155 -2.655 -3.155 1.965 -0.2376 0.4527 1.2624 1.9527 -1.345 -2.965 -0.6181 -0.845 -1.6919 -2.965 -3.775 2.465 3.155 3 8 8 8 8 8 8 4 6 6 8 9 10 12 2 8 9 10 12 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 138 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C14A098023206800006008002204200000208002020000888000608880D362284311A827820A5C0110BA80780C0200E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-methylphenoxy)propane-1,2-diol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-methylphenoxy)propane-1,2-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-methylphenoxy)propane-1,2-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-methylphenoxy)propane-1,2-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-methylphenoxy)propane-1,2-diol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JWDYCNIAQWPBHD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 182.094294 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H14O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 182.21636 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC=CC=C1OCC(CO)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC=CC=C1OCC(CO)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 49.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 182.094294 13 1 0 1 0 0 0 0 1 1