28516 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 4 5 5 6 6 7 7 8 8 8 10 10 11 12 12 13 5 9 11 23 9 5 6 14 15 8 16 7 10 9 11 17 18 19 12 20 13 13 21 22 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 5 1 4 8 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 5.5321 2.9176 4.666 4.666 5.5321 3.8 3.8 6.3981 4.666 2.9061 2.9061 2 2 5.0646 4.2675 6.069 6.7081 6.935 6.0881 2.9132 1.4643 1.4643 2.3843 0.1581 -1.3765 -1.3419 1.6581 1.1581 1.1581 0.1581 1.6581 -0.3419 1.6927 -0.3766 1.1789 0.1372 2.133 2.133 0.8481 1.1211 1.9681 2.195 2.3127 1.4909 -0.1748 -1.6927 3 8 8 8 8 8 8 5 6 6 7 10 11 12 8 7 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 214 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000344000000000000000910000001A00000800000C14A09802320E80000600880220D208000200002420000888010608C808273682351A82714025E01108B90788ECBCCE80000100001800000000020000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-3-methyl-isochroman-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-8-oxidanyl-3,4-dihydroisochromen-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-3-methyl-isochroman-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KWILGNNWGSNMPA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.062994177 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H10O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2=C(C(=CC=C2)O)C(=O)O1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2=C(C(=CC=C2)O)C(=O)O1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.062994177 13 1 0 1 0 0 0 0 1 -1