2314 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 8 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 6 7 6 8 11 15 15 15 16 26 9 10 8 11 12 17 18 19 20 21 22 13 14 23 14 24 25 27 28 29 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 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 5.5443 5.5443 3.732 2 2.866 6.1279 4.5981 4.5981 6.9369 6.9369 3.732 3.732 2.866 2.866 2.866 2 6.5725 7.4385 7.3014 7.3014 7.4385 6.5725 3.732 2.3291 2.3291 3.403 2.31 1.4631 1.69 -0.6953 -2.3047 0.5 0.5 2 -1.5 -1 -2 -2.0878 -0.9122 -0.5 -2.5 -1 -2 1 2.5 -2.5894 -2.4522 -1.5862 -1.4138 -0.5478 -0.4106 -3.12 -0.69 -2.31 2.31 3.0369 2.81 1.9631 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 2021.10.14 279 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0723800000000000000000000000000000120000000300000000000000048010000001E00100000000804809004320E82C004008800204218000208002020000888800E88891D272284311AAA3A22A5C2150EA80780600C0000000008000040000000001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-1,3-benzodioxol-4-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-1,3-benzodioxol-4-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-1,3-benzodioxol-4-yl) <I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid (2,2-dimethyl-1,3-benzodioxol-4-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XEGGRYVFLWGFHI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.08445790 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H13NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(OC2=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 56.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.08445790 16 0 0 0 0 0 0 0 1 -1