66865189 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 17 17 8 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 2 3 4 4 4 5 5 5 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 7 8 6 6 7 8 9 11 12 10 13 14 10 19 20 16 21 17 22 15 23 15 24 25 18 26 18 27 28 1 1 2 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 9 5 19 10 6 20 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 5.4641 2 2.866 3.732 5.4641 3.732 4.5981 2.866 4.5981 4.5981 6.3301 5.4641 4.5981 2.866 3.732 7.1962 6.3301 7.1962 4.0611 5.135 6.3301 4.9272 5.135 2.3291 3.732 7.7331 6.3301 7.7331 -1.25 -1.25 0.25 -1.25 1.75 -0.25 -1.75 -1.75 1.25 0.25 1.25 2.75 -2.75 -2.75 -3.25 1.75 3.25 2.75 1.56 -0.06 0.63 3.06 -3.06 -3.06 -3.87 1.44 3.87 3.06 8 8 8 8 8 8 1 8 8 8 8 8 8 4 4 5 5 7 8 9 11 12 13 14 16 17 7 8 11 12 13 14 10 16 17 15 15 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 298 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0702000060000000000000000000000000000000000306000000000000000014000001A02000000000C068098203000800000008802A05200000200002405000888010002C8082032811710802100208000088D870888808E00000000008100000000000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,6-dichlorophenyl)-3-phenyl-prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,6-dichlorophenyl)-3-phenyl-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,6-dichlorophenyl)-3-phenylprop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,6-dichlorophenyl)-3-phenylprop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,6-bis(chloranyl)phenyl]-3-phenyl-prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,6-dichlorophenyl)-3-phenyl-prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10Cl2O/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-10H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZFNGUAJSNKXMOI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.0108703 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H10Cl2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C=CC(=O)C2=C(C=CC=C2Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C=CC(=O)C2=C(C=CC=C2Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.0108703 18 0 0 0 1 0 1 0 1 -1