644527 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 35 8 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 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 20 20 20 14 7 8 19 6 8 9 19 25 7 10 12 11 10 13 21 14 15 13 22 23 16 17 24 18 26 18 27 28 20 29 30 31 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 2 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 8.86 7.2764 2.866 7.2764 3.732 6.3301 6.3301 7.86 4.5981 5.4641 8.86 5.4641 4.5981 9.36 9.36 10.36 10.36 10.86 2.866 2 5.4641 5.4641 4.0611 9.05 3.732 10.67 10.67 11.48 2.31 1.4631 1.69 -1.676 -0.7487 -0.444 0.8608 1.056 0.556 -0.444 0.056 0.556 1.056 0.056 -0.944 -0.444 -0.81 0.9221 -0.81 0.9221 0.056 0.556 1.056 1.676 -1.564 -0.754 1.459 1.676 -1.3469 1.459 0.056 1.593 1.366 0.5191 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 7 9 9 11 11 12 14 15 16 17 7 8 6 8 7 10 12 10 13 14 15 13 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 366 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300000100000000000000000000000016000000030600000000000005801F400001E0050000001AC0C819E0032C6B2C81440A803A57254048288202F6224089821B76CF80E26B2C4F5FB8F3D28E4D411D8EB97BCC8208E00400000040090000080000008012000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H11BrN2O2/c1-9(19)17-10-6-7-14-13(8-10)18-15(20-14)11-4-2-3-5-12(11)16/h2-8H,1H3,(H,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OADDHNXPPJJDIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.00039 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H11BrN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.00039 20 0 0 0 0 0 0 0 1 -1