70658654 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 30 31 32 33 34 35 36 37 8 8 6 6 6 6 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 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 37 19 4 6 7 9 10 8 11 12 14 16 15 17 13 20 21 11 22 12 23 24 25 19 26 27 18 28 18 29 30 31 32 33 34 35 36 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 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 30 31 32 33 34 35 36 37 5.4641 3.732 3.732 3.732 3.732 2.866 4.5981 3.732 4.5981 2.866 4.5981 2.866 4.5981 2.866 4.5981 2 5.4641 3.732 4.5981 3.52 3.1215 5.135 2.3291 5.135 2.3291 4.8101 5.2087 2.3291 5.135 2.31 1.4631 1.69 5.7741 6.001 5.1541 3.732 5.4641 3.69 3.69 -2.31 -1.31 0.69 -2.81 -2.81 1.69 -0.81 -0.81 0.19 0.19 2.19 -3.81 -3.81 -2.31 -2.31 -4.31 3.19 2.2726 1.5823 -1.12 -1.12 0.5 0.5 1.6074 2.2977 -4.12 -4.12 -1.7731 -2 -2.8469 -2.8469 -2 -1.7731 -4.93 4.31 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 7 9 10 14 15 6 7 9 10 11 12 14 15 11 12 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 282 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2,6-dimethylphenyl)phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H18O2/c1-12-4-3-5-13(2)17(12)15-9-6-14(7-10-15)8-11-16(18)19/h3-7,9-10H,8,11H2,1-2H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DYSVVONJYGPSBI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.130679813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H18O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)C2=CC=C(C=C2)CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)C2=CC=C(C=C2)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 2021.05.07 254.130679813 19 0 0 0 0 0 0 0 1 -1