60693125 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 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 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 6 7 14 24 14 15 25 15 8 14 16 9 11 17 18 19 10 20 12 15 13 21 13 22 23 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 6 1 8 14 16 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 3.732 2.866 2 6.3301 4.5981 3.732 4.5981 4.5981 4.5981 5.4641 5.4641 6.3301 6.3301 2.866 5.4641 4.269 4.2881 5.135 4.9081 4.0611 5.4641 6.8671 6.8671 2.3291 6.3301 -0.655 -3.155 -1.655 2.845 2.845 -1.655 -0.155 -2.155 0.845 1.345 -0.655 0.845 -0.155 -2.155 2.345 -1.345 -2.6919 -2.465 -1.6181 1.155 -1.275 1.155 -0.465 -3.465 3.465 3 8 8 8 8 8 8 6 7 7 9 10 11 12 8 9 11 10 12 13 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E80000600880220D208020208002420000888014608C80D263284351E827920A4C0110BB987CAC8308E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-carboxyethoxy)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-carboxyethoxy)benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-carboxyethoxy)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-carboxyethoxy)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-oxidanyl-1-oxidanylidene-propan-2-yl)oxybenzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-carboxyethoxy)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H10O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IYWAOPSJSWCAJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.05282342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H10O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.18 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)O)OC1=CC=CC(=C1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)O)OC1=CC=CC(=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.05282342 15 1 0 1 0 0 0 0 1 -1