637520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 12 11 12 11 4 5 6 7 13 8 14 10 15 9 16 9 17 18 11 19 20 21 22 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 6 3 15 10 19 11 2 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 4.5981 2.866 2.866 2 3.732 2.866 2 3.732 2.866 3.732 3.732 4.5981 1.4631 4.269 2.3291 1.4631 4.269 2.866 4.269 5.2181 4.5981 3.9781 2 2 -1 -1.5 -1.5 0 -2.5 -2.5 -3 0.5 1.5 3 -1.19 -1.19 0.31 -2.81 -2.81 -3.62 0.19 3 3.62 3 8 8 8 8 8 8 3 3 4 5 7 8 4 5 7 8 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 167 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C00809802320880000400880220D208000200002000000888000000C808242280311080300020800008A9870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl (E)-3-phenylprop-2-enoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-phenyl-2-propenoic acid methyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl (E)-3-phenylprop-2-enoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl (E)-3-phenylprop-2-enoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-phenylacrylic acid methyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 CCRCUPLGCSFEDV-BQYQJAHWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 162.06808 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H10O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 162.1852 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC(=O)C=CC1=CC=CC=C1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC(=O)/C=C/C1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 162.06808 12 0 0 0 1 1 0 0 1 1