12602 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 5 7 8 7 11 12 7 8 6 8 16 9 10 13 17 14 18 19 20 21 22 23 24 15 25 15 26 27 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 5 1 6 8 16 3 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 3.2733 5.8424 2.9945 4.5823 4.0823 4.0823 3.5823 4.8913 4.9483 3.2163 3.4013 2 4.9483 3.2163 4.0823 4.6347 5.4853 2.6794 3.9677 3.6534 2.8349 1.9352 1.3834 2.0648 5.4853 2.6794 4.0823 0.4571 0.1481 2.2172 1.4081 -0.1307 -1.1307 1.4081 0.4571 -1.6307 -1.6307 3.1307 2.1126 -2.6307 -2.6307 -3.1307 -0.4122 -1.3207 -1.3207 2.8785 3.6971 3.3829 2.7292 2.0478 1.496 -2.9407 -2.9407 -3.7507 3 8 8 8 8 8 8 5 6 6 9 10 13 14 6 9 10 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371C0733000000000000000000000000000000100000000300000000000000000010000001E00000000000C14A19806330083000400A802215234020200012000000988014808880A263280B51D89300024C00108A80798C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-5-phenyl-oxazol-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-5-phenyl-4-oxazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-5-phenyl-2-oxazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H12N2O2/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JJSHYECKYLDYAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.089877630 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H12N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=NC(=O)C(O1)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=NC(=O)C(O1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.089877630 15 1 0 1 0 0 0 0 1 -1