58819940 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 35 8 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 2 2 3 3 3 4 4 5 5 5 6 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 14 6 7 7 8 20 7 11 6 9 10 11 12 13 14 21 15 22 23 17 24 18 25 16 16 26 27 19 28 19 29 30 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 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 2 2.923 2.6443 4.232 3.732 3.732 3.232 3.051 2.866 4.5981 4.5411 4.0455 2.4632 2.866 4.5981 3.732 4.4523 2.8699 3.8645 2.0277 2.3291 5.135 5.1307 4.41 1.8466 5.135 3.732 5.0689 2.5055 4.1166 -4.0442 -0.4565 1.3036 0.4946 -2.0442 -1.0442 0.4946 2.2172 -2.5442 -2.5442 -0.4565 2.3217 3.0262 -3.5442 -3.5442 -4.0442 3.2352 3.9397 4.0442 1.2388 -2.2342 -2.2342 -0.6481 1.8201 2.9614 -3.8542 -4.6642 3.3 4.4413 4.6106 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 8 8 9 10 12 13 14 15 17 18 6 7 7 11 9 10 11 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 2021.10.14 283 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C073200000100000000000000000000000016000000030600000000000000001D000001E0050000001AC0CC19A043DD492C81440A802B47774048288293F422409D801AB6CE98E2632C0BDB98D31086CD60358EBB798C8A08E00000010000000000000002000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-bromophenyl)-N-phenyl-oxazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-bromophenyl)-N-phenyl-2-oxazolamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-bromophenyl)-<I>N</I>-phenyl-1,3-oxazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-bromophenyl)-N-phenyl-1,3-oxazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-bromophenyl)-N-phenyl-1,3-oxazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(3-bromophenyl)oxazol-2-yl]-phenyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H11BrN2O/c16-12-6-4-5-11(9-12)14-10-17-15(19-14)18-13-7-2-1-3-8-13/h1-10H,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LPFJLQWYUANFAE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.00548 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11BrN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=NC=C(O2)C3=CC(=CC=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=NC=C(O2)C3=CC(=CC=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.00548 19 0 0 0 0 0 0 0 1 -1