97807 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 8 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 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 9 14 11 14 6 25 12 26 6 7 15 16 12 17 8 10 9 18 11 13 19 13 20 21 22 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 6 3 5 12 17 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 8.6793 8.6793 4.269 2.5369 5.135 4.269 6.001 6.8671 7.7331 6.001 7.7331 3.403 6.8671 9.2629 5.5335 4.7365 4.8059 6.8671 5.4641 3.8015 3.0044 6.8671 9.7238 9.7238 3.732 2 0.8047 -0.8047 -0.5 0.5 1 0.5 0.5 1 0.5 -0.5 -0.5 1 -1 0 1.475 1.475 0.19 1.62 -0.81 1.475 1.475 -1.62 -0.4147 0.4147 -0.81 0.81 3 8 8 8 8 8 8 6 7 7 8 9 10 11 3 8 10 9 11 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 185 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703800000000000000000000000000000120000000300000000000000048010000001A00000800000C14A09803300E800006008002204200000208002020000888000688881D362284311AA0702224C0110FA80780E0BC0E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(1,3-benzodioxol-5-yl)propane-1,2-diol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(1,3-benzodioxol-5-yl)propane-1,2-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(1,3-benzodioxol-5-yl)propane-1,2-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(1,3-benzodioxol-5-yl)propane-1,2-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(1,3-benzodioxol-5-yl)propane-1,2-diol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H12O4/c11-5-8(12)3-7-1-2-9-10(4-7)14-6-13-9/h1-2,4,8,11-12H,3,5-6H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FYDVPEVHFUBOJG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 196.073559 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H12O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 196.19988 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1OC2=C(O1)C=C(C=C2)CC(CO)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1OC2=C(O1)C=C(C=C2)CC(CO)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 58.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 196.073559 14 1 0 1 0 0 0 0 1 1