7547 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 17 17 18 18 14 16 19 11 7 11 20 8 11 21 9 10 12 13 14 22 15 23 17 24 18 25 16 16 26 19 27 19 28 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 2 3.732 8.0622 5.4641 3.732 4.5981 3.732 5.4641 2.866 4.5981 4.5981 6.3301 5.4641 2.866 4.5981 3.732 7.1962 6.3301 7.1962 3.1951 4.0611 2.3291 5.135 6.3301 4.9272 5.135 7.7331 6.3301 -2.75 -3.75 3.75 0.25 0.25 1.75 -0.75 2.25 -1.25 -1.25 0.75 1.75 3.25 -2.25 -2.25 -2.75 2.25 3.75 3.25 0.56 2.06 -0.94 -0.94 1.13 3.56 -2.56 1.94 4.37 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 12 13 14 15 17 18 9 10 12 13 14 15 17 18 16 16 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 308 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0732000060000000000000000000000000000000000306000000000000000014000001E0210000000080A81102031C082C00000880024425000820000210700088A40006688882022C1939184200868940248C8271000000000004000020000040000800004000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ICUTUKXCWQYESQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.978046 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H9Cl3N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.978046 19 0 0 0 0 0 0 0 1 -1