5469180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 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 5 6 7 8 8 9 9 10 10 11 11 12 12 12 5 6 5 7 6 17 18 13 8 7 13 9 14 10 15 11 16 12 19 20 21 22 1 1 2 1 1 1 1 3 1 2 1 2 1 1 1 2 1 1 1 1 1 1 8 5 14 9 15 10 2 1 10 9 16 11 19 12 2 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 4.2208 4.7208 2.4608 2.5452 5.0298 3.4118 3.7208 5.9809 6.1888 7.1399 7.3478 8.2988 3.133 6.4416 5.7281 7.6006 2.3318 2 6.887 8.1072 8.8885 8.4904 -0.3777 1.1611 -0.099 2.7791 0.21 0.21 1.1611 -0.099 -1.0771 -1.3861 -2.3643 -2.6733 1.9701 0.3159 -1.492 -0.9713 -0.7054 0.3159 -2.7791 -3.263 -2.8649 -2.0836 8 8 8 8 8 1 1 2 2 6 5 6 5 7 7 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 263 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C0732000000000000000000000000000000160000000000000000000000000018000001E00100000000808819600028412481440B80525725404A088200B70200808019550510EC4000421201B182080040090A1800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 5-amino-2-[(1E,3E)-penta-1,3-dienyl]oxazole-4-carbonitrile IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 5-amino-2-[(1E,3E)-penta-1,3-dienyl]-4-oxazolecarbonitrile IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 5-amino-2-[(1E,3E)-penta-1,3-dienyl]-1,3-oxazole-4-carbonitrile IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 5-azanyl-2-[(1E,3E)-penta-1,3-dienyl]-1,3-oxazole-4-carbonitrile IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 5-amino-2-[(1E,3E)-penta-1,3-dienyl]oxazole-4-carbonitrile InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C9H9N3O/c1-2-3-4-5-8-12-7(6-10)9(11)13-8/h2-5H,11H2,1H3/b3-2+,5-4+ InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 DNBZIBWOJPDNQY-MQQKCMAXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 175.074562 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C9H9N3O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 175.18726 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CC=CC=CC1=NC(=C(O1)N)C#N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C/C=C/C=C/C1=NC(=C(O1)N)C#N Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 75.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 175.074562 13 0 0 0 2 2 0 0 1 2