49768507 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 17 8 7 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 7 9 8 9 21 9 10 15 31 32 7 13 14 10 11 12 22 16 23 17 24 18 25 19 26 16 17 27 28 20 29 20 30 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 2 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 29 30 31 32 6.4417 3.8366 2.866 4.6456 2.866 5.2215 4.8147 2.866 3.732 5.3147 2 3.732 6.216 4.6337 2.866 2 3.732 6.6227 5.0404 6.0349 2.3291 5.9313 1.4631 4.269 6.5804 4.0171 1.4631 4.269 7.2393 4.676 2.3291 3.403 4.8333 0.9712 -0.5233 -0.43 -4.5233 2.0927 1.1791 -1.5233 -0.0233 0.3131 -2.0233 -2.0233 2.1972 2.9017 -3.5233 -3.0233 -3.0233 3.1108 3.8152 3.9198 -0.2133 0.2483 -1.7133 -1.7133 1.6956 2.8369 -3.3333 -3.3333 3.1756 4.3168 -4.8333 -4.8333 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 7 8 8 11 12 13 14 15 15 18 19 7 9 9 10 13 14 10 11 12 16 17 18 19 16 17 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 302 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073200004000000000000000000000000016000000030600000000000000001D000001E02100000000C0EC19A243DD492C81440A802B47774048288293F472009D801AB6EC98E2632C1BFB98D31086CD60358E9A798C8A08E04008000000000000801000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-[5-(4-chlorophenyl)oxazol-2-yl]benzene-1,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-[5-(4-chlorophenyl)-2-oxazolyl]benzene-1,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-<I>N</I>-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzene-1,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-N-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzene-1,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzene-1,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-aminophenyl)-[5-(4-chlorophenyl)oxazol-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H12ClN3O/c16-11-3-1-10(2-4-11)14-9-18-15(20-14)19-13-7-5-12(17)6-8-13/h1-9H,17H2,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JMINGTJSODFFHG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.0668897 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H12ClN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.73 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=CN=C(O2)NC3=CC=C(C=C3)N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=CN=C(O2)NC3=CC=C(C=C3)N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.0668897 20 0 0 0 0 0 0 0 1 -1