69331295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 4 5 6 7 7 8 8 8 9 9 10 11 12 12 13 13 5 11 6 20 11 5 6 8 7 9 10 14 15 16 17 10 18 19 12 13 21 22 23 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 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 3.732 2 5.4641 2.866 3.732 2.866 4.5981 2 3.732 4.5981 4.5981 4.5981 5.4641 5.135 2.31 1.4631 1.69 3.732 5.135 2 4.0611 6.001 5.4641 0.81 -2.19 0.81 -0.69 -0.19 -1.69 -0.69 -0.19 -2.19 -1.69 1.31 2.31 2.81 -0.38 0.3469 0.12 -0.7269 -2.81 -2 -2.81 2.62 2.5 3.43 8 8 8 8 8 8 4 4 5 6 7 9 5 6 7 9 10 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E80000600880220D208000208002020000888000608C80C272286311A827A20A5C01508B88780E02C0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-2-methyl-phenyl) prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propenoic acid (3-hydroxy-2-methylphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-2-methylphenyl) prop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-2-methylphenyl) prop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-methyl-3-oxidanyl-phenyl) prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acrylic acid (3-hydroxy-2-methyl-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H10O3/c1-3-10(12)13-9-6-4-5-8(11)7(9)2/h3-6,11H,1H2,2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FYPUYFFGUSWWHM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 178.062994177 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H10O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 178.18 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC=C1OC(=O)C=C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC=C1OC(=O)C=C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 178.062994177 13 0 0 0 0 0 0 0 1 -1