4947 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 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 6 6 6 6 7 7 8 8 8 9 9 10 10 12 13 14 14 14 7 11 12 25 13 26 15 27 11 7 14 16 17 18 19 9 10 11 13 20 12 21 15 15 22 23 24 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 3.403 2.5369 6.001 4.269 5.135 2.5369 3.403 4.269 5.135 3.403 4.269 3.403 5.135 2.5369 4.269 2.3249 1.9264 3.615 4.0135 5.672 2.866 1.9169 2.5369 3.1569 2 6.538 4.8059 -1.155 2.345 2.345 3.345 -1.155 -2.655 -2.155 0.345 0.845 0.845 -0.655 1.845 1.845 -3.655 2.345 -2.0724 -2.7627 -2.7376 -2.0473 0.535 0.535 -3.655 -4.275 -3.655 2.035 2.035 3.655 8 8 8 8 8 8 8 8 9 10 12 13 9 10 13 12 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 206 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000200002420000088010688C809273282351A82710125C01509B987CAEC3CCE20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 propyl 3,4,5-trihydroxybenzoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3,4,5-trihydroxybenzoic acid propyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 propyl 3,4,5-trihydroxybenzoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 propyl 3,4,5-tris(oxidanyl)benzoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3,4,5-trihydroxybenzoic acid propyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZTHYODDOHIVTJV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 212.068473 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H12O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 212.19928 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCOC(=O)C1=CC(=C(C(=C1)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCOC(=O)C1=CC(=C(C(=C1)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 87 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 212.068473 15 0 0 0 0 0 0 0 1 14