61361 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 8 8 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14 3 9 9 4 5 15 6 16 17 7 10 8 18 19 9 11 12 20 21 13 22 14 23 24 25 26 14 27 28 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 3 1 4 5 15 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 26 27 28 5.2619 4.9889 4.6783 4.9889 3.732 5.9674 3.732 6.2781 4.6783 2.866 2.866 7.2566 2 2 5.2908 4.9684 4.3751 5.988 6.5812 6.2575 5.6643 2.866 2.866 7.3845 7.8633 7.1288 1.4631 1.4631 -0.6815 -2.4367 0.1233 1.0738 -0.1815 1.28 -1.1815 2.2305 -1.4862 0.3185 -1.6815 2.4367 -0.1815 -1.1815 0.2194 1.6934 1.1611 0.6603 1.1926 2.8502 2.3179 0.9385 -2.3015 1.8301 2.5646 3.0434 0.1285 -1.4915 3 8 8 8 8 8 8 3 5 5 7 10 11 13 4 7 10 11 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 212 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000120000000300000000000000048010000001A00000000000C14A09802320880000400880220D208000200002400000888010008C808263280351882310024C00108A9878AC8E08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-3H-isobenzofuran-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-3H-isobenzofuran-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-3<I>H</I>-2-benzofuran-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-3H-2-benzofuran-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butyl-3H-2-benzofuran-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butylphthalide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HJXMNVQARNZTEE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 190.099379685 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H14O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 190.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1C2=CC=CC=C2C(=O)O1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1C2=CC=CC=C2C(=O)O1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 190.099379685 14 1 0 1 0 0 0 0 1 -1