754937 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 17 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 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 6 9 5 9 9 10 24 6 7 8 16 17 18 19 20 21 22 23 11 12 13 25 14 26 15 27 15 28 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 2.866 4.6456 3.8366 2.866 4.8147 5.3147 5.6808 4.6068 3.732 2.866 2 3.732 2 3.732 2.866 5.7296 5.8163 5.9908 6.2177 5.3708 5.2133 4.4779 4.0004 2.3291 1.4631 4.269 1.4631 4.269 -3.3403 0.753 2.1542 0.6597 2.3621 1.4961 2.8621 3.3403 1.1597 -0.3403 -0.8403 -0.8403 -1.8403 -1.8403 -2.3403 1.0354 1.8605 2.3252 3.1721 3.3991 3.4692 3.9467 3.2114 0.9697 -0.5303 -0.5303 -2.1503 -2.1503 8 8 8 8 8 8 10 10 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 257 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0732000040000000000000000000000000100000000300000000000000000010000001E02100000000C8AA1902233C082C00400A000244264008200012107000988000066890A2022C19B918D200860900048C8071000000000004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(4-chlorophenyl)-4,4-dimethyl-5H-oxazol-2-amine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(4-chlorophenyl)-4,4-dimethyl-5H-oxazol-2-amine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(4-chlorophenyl)-4,4-dimethyl-5H-1,3-oxazol-2-amine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(4-chlorophenyl)-4,4-dimethyl-5H-1,3-oxazol-2-amine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (4-chlorophenyl)-(4,4-dimethyl-2-oxazolin-2-yl)amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H13ClN2O/c1-11(2)7-15-10(14-11)13-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H,13,14) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 TXDBBIPKMAHBOG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 224.071641 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H13ClN2O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 224.68672 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1(COC(=N1)NC2=CC=C(C=C2)Cl)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1(COC(=N1)NC2=CC=C(C=C2)Cl)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 33.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 224.071641 15 0 0 0 0 0 0 0 1 2