2566 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 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 16 16 16 5 8 12 15 15 15 16 28 6 9 10 7 17 18 8 11 12 19 20 21 22 23 24 13 25 14 14 26 27 29 30 31 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 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 5.5443 3.732 2 2.866 6.1279 5.5443 4.5981 4.5981 6.9369 6.9369 3.732 3.732 2.866 2.866 2.866 2 6.0817 5.2933 7.3014 7.4385 6.5725 6.5725 7.4385 7.3014 3.732 2.3291 2.3291 3.403 1.69 1.4631 2.31 0.6953 -0.5 -0.5 -2 1.5 2.3047 2 1 2.0878 0.9122 2.5 0.5 2 1 -1 -2.5 2.614 2.8716 1.5862 2.4522 2.5894 0.4106 0.5478 1.4138 3.12 2.31 0.69 -2.31 -1.9631 -2.81 -3.0369 8 8 8 8 8 8 7 7 8 11 12 13 8 11 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 277 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000120000000300000000000000048010000001E00100000000C44809804320E82C004008802204218000208002020000888800E88890D262284311A8A3A22A4C2110AA80780E0FC0E00000100000840000000020000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-3H-benzofuran-7-yl) N-methylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid (2,2-dimethyl-3H-benzofuran-7-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-3<I>H</I>-1-benzofuran-7-yl) <I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid (2,2-dimethylcoumaran-7-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DUEPRVBVGDRKAG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.10519334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H15NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.10519334 16 0 0 0 0 0 0 0 1 -1