59237695 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 8 8 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 13 13 12 25 12 5 6 7 8 9 10 11 14 15 8 16 9 17 18 19 12 20 21 13 22 23 24 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 3.732 4.5981 2.866 2.866 2.866 2 3.732 2 3.732 2.866 2 3.732 2 3.0781 3.4766 1.4631 4.269 1.4631 4.269 2.654 2.2554 1.4631 1.4631 2.5369 4.269 3.345 1.845 -1.155 0.845 -2.155 -0.655 -0.655 0.345 0.345 1.845 -2.655 2.345 -3.655 -2.7376 -2.0473 -0.965 -0.965 0.655 0.655 2.4276 1.7373 -2.345 -3.965 -3.965 3.655 8 8 8 8 8 8 3 3 4 4 6 7 6 7 8 9 8 9 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 179 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C00809800300880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-allylphenyl)acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-prop-2-enylphenyl)acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-prop-2-enylphenyl)acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-prop-2-enylphenyl)acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-prop-2-enylphenyl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-allylphenyl)acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H12O2/c1-2-3-9-4-6-10(7-5-9)8-11(12)13/h2,4-7H,1,3,8H2,(H,12,13) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DVOYEGHAVQEFSX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 176.083729621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H12O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 176.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=CC=C(C=C1)CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=CC=C(C=C1)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 176.083729621 13 0 0 0 0 0 0 0 1 -1