70125870 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 28 29 30 31 32 33 34 35 8 8 8 8 8 7 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 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 18 7 9 8 10 11 18 6 17 17 34 35 8 19 20 21 22 11 23 24 12 14 25 26 13 27 15 17 16 28 16 29 30 31 32 33 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 3.732 4.5981 2 7.1962 5.4641 7.1962 3.732 4.5981 2.866 5.4641 2.866 5.4641 6.3301 6.3301 7.1962 7.1962 6.3301 2 3.52 3.1215 4.8101 5.2087 2.654 2.2554 3.0781 3.4766 4.9272 6.3301 7.7331 7.7331 1.38 2 2.62 7.7331 6.6592 -2.155 0.345 -4.155 3.845 3.845 4.845 -1.155 -0.655 -2.655 0.845 -3.655 1.845 2.345 0.345 1.845 0.845 3.345 -5.155 -0.5724 -1.2627 -1.2376 -0.5473 -2.0724 -2.7627 -4.2376 -3.5473 2.155 -0.275 2.155 0.535 -5.155 -5.775 -5.155 5.155 5.155 8 8 8 8 8 8 10 10 12 13 14 15 12 14 13 15 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 237 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723800000000000000000000000000000000000000300000000000000000010000001A00140000000C04A09802320E80000400880220D208000208002420000888010608C80D263284351A823920A4C0110AA987CAC8308E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 3-[2-(2-methoxyethoxy)ethoxy]benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(2-methoxyethoxy)ethoxy]benzoic acid amino ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 3-[2-(2-methoxyethoxy)ethoxy]benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 3-[2-(2-methoxyethoxy)ethoxy]benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 azanyl 3-[2-(2-methoxyethoxy)ethoxy]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(2-methoxyethoxy)ethoxy]benzoic acid amino ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H17NO5/c1-15-5-6-16-7-8-17-11-4-2-3-10(9-11)12(14)18-13/h2-4,9H,5-8,13H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IFUDCQFQUPFHBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.11067264 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H17NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOCCOC1=CC=CC(=C1)C(=O)ON SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOCCOC1=CC=CC(=C1)C(=O)ON Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.11067264 18 0 0 0 0 0 0 0 1 -1