58661712 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 9 8 7 7 7 6 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 2 3 3 3 4 4 5 6 6 6 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 7 8 8 9 22 8 12 21 7 10 11 12 13 14 15 23 16 24 25 18 26 19 27 17 28 17 29 21 20 30 20 31 1 1 1 1 1 1 2 1 3 1 2 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 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 2.3269 3.675 3.9538 2.366 2.866 2.866 2.866 3.366 3.5471 2 3.732 2.057 4.1349 2.5526 2 3.732 2.866 3.7281 2.1458 2.7336 2.866 4.5704 1.4631 4.269 1.4674 4.7515 2.1881 1.4631 4.269 4.0926 1.5292 5.501 0.0868 1.8468 1.0378 -5.501 -1.501 -0.501 1.0378 2.7604 -2.001 -2.001 0.0868 3.5694 2.8649 -3.001 -3.001 -3.501 4.483 3.7785 4.5875 -4.501 1.782 -1.691 -1.691 -0.1048 3.5046 2.3633 -3.311 -3.311 4.9845 3.8433 8 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 10 11 13 14 15 16 18 19 7 8 8 12 10 11 12 13 14 15 16 18 19 17 17 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C07B210000000000000000000000000000016000000030600000000000000001D000001F00100000000C0CC19A0C3DD492C81440B806B4777404A288293F422009D801AB6CC98EA632C0BDB98D31086CD60358E9AF98C8F08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-fluoroanilino)oxazol-5-yl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-fluoroanilino)-5-oxazolyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-fluoroanilino)-1,3-oxazol-5-yl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-fluoroanilino)-1,3-oxazol-5-yl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[(4-fluorophenyl)amino]-1,3-oxazol-5-yl]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-fluoroanilino)oxazol-5-yl]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H10FN3O/c17-13-5-7-14(8-6-13)20-16-19-10-15(21-16)12-3-1-11(9-18)2-4-12/h1-8,10H,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PSWMVPCVEWINBU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.08079011 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H10FN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C#N)C2=CN=C(O2)NC3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C#N)C2=CN=C(O2)NC3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.08079011 21 0 0 0 0 0 0 0 1 -1