70630832 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 8 8 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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 13 13 14 14 12 28 12 4 6 15 16 7 8 9 10 11 12 17 18 9 19 10 20 21 22 13 23 24 14 25 26 27 1 1 2 1 1 1 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 26 27 28 4.5981 2.866 2.866 2.866 2.866 3.732 3.732 2 3.732 2 2.866 3.732 2 2 2.654 2.2554 3.9441 4.3426 4.269 1.4631 4.269 1.4631 3.0781 3.4766 1.4631 1.4631 2.5369 4.5981 3.44 3.44 1.44 0.44 -1.56 1.94 -0.06 -0.06 -1.06 -1.06 -2.56 2.94 -3.06 -4.06 2.0226 1.3323 1.3574 2.0477 0.25 0.25 -1.37 -1.37 -3.1426 -2.4523 -2.75 -4.37 -4.37 4.06 8 8 8 8 8 8 4 4 5 5 7 8 7 8 9 10 9 10 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 191 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C00809800300880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-allylphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-prop-2-enylphenyl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-prop-2-enylphenyl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-prop-2-enylphenyl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-prop-2-enylphenyl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-allylphenyl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H14O2/c1-2-3-10-4-6-11(7-5-10)8-9-12(13)14/h2,4-7H,1,3,8-9H2,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WWKDNORZNWUOMB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 190.099379685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H14O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 190.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCC1=CC=C(C=C1)CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCC1=CC=C(C=C1)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 190.099379685 14 0 0 0 0 0 0 0 1 -1