69677366 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 6 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 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 12 14 14 14 15 15 5 13 13 4 6 7 5 16 10 8 17 9 18 11 19 11 20 21 22 23 24 13 14 15 25 26 27 28 29 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 3 16 5 1 10 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 29 3.732 5.4641 2.866 2.866 3.732 3.732 2 3.732 2 4.5981 2.866 4.5981 4.5981 5.4641 3.732 2.3291 4.269 1.4631 4.269 1.4631 4.2881 5.135 4.9081 2.866 5.7741 6.001 5.1541 3.732 3.1951 1.25 1.25 -1.25 -0.25 0.25 -1.75 -1.75 -2.75 -2.75 -0.25 -3.25 2.75 1.75 3.25 3.25 0.06 -1.44 -1.44 -3.06 -3.06 -0.7869 -0.56 0.2869 -3.87 2.7131 3.56 3.7869 3.87 2.94 8 8 1 8 8 8 8 3 3 4 6 7 8 9 6 7 5 8 9 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 270 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C04809800320880000400880220D208000208002020000888010000C808242280311082200020800008A8870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methyl-2-phenyl-vinyl) 2-methylprop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-2-propenoic acid 1-phenylprop-1-en-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenylprop-1-en-2-yl 2-methylprop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenylprop-1-en-2-yl 2-methylprop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenylprop-1-en-2-yl 2-methylprop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylacrylic acid (1-methyl-2-phenyl-vinyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H14O2/c1-10(2)13(14)15-11(3)9-12-7-5-4-6-8-12/h4-9H,1H2,2-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZCKXVMHSGUYJPS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.099379685 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H14O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C(=O)OC(=CC1=CC=CC=C1)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C(=O)OC(=CC1=CC=CC=C1)C 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 2021.10.14 202.099379685 15 0 0 0 1 0 1 0 1 -1