72088 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 8 7 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 2 1 3 -1 1 1 2 2 2 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 3 12 3 5 9 12 28 6 8 16 7 17 18 10 11 19 20 21 12 22 13 23 14 24 15 25 15 26 27 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 5 2 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 28 3.232 3.732 2.923 4.8198 3.732 2.866 2.866 4.5981 4.5411 2 3.732 4.232 2 3.732 2.866 4.269 2.654 2.2554 4.2881 5.135 4.9081 5.1307 1.4631 4.269 1.4631 4.269 2.866 4.5677 2.3317 0.7929 1.3807 3.1407 -0.2071 -0.7071 -1.7071 -0.7071 1.3807 -2.2071 -2.2071 2.3317 -3.2071 -3.2071 -3.7071 0.1029 -0.1245 -0.8148 -1.2441 -1.0171 -0.1702 1.1891 -1.8971 -1.8971 -3.5171 -3.5171 -4.3271 3.7071 8 8 8 8 3 8 8 8 8 8 8 8 1 1 2 2 5 7 7 9 10 11 13 14 3 12 3 9 8 10 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 269 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C0732000000000000000000000000000000100000000300000000000000000010000001E001C0000000C28C19804320082400000A002306304040200002000001888001000880820228091118020002080000888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1-methyl-2-phenyl-ethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1-phenylpropan-2-yl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1-phenylpropan-2-yl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1-phenylpropan-2-yl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1-phenylpropan-2-yl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(1-methyl-2-phenyl-ethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-ylidene]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H13N3O/c1-9(14-8-11(12)15-13-14)7-10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HFLCEELTJROKMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.105862047 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H13N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC=CC=C1)[N+]2=CC(=N)O[N-]2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC=CC=C1)[N+]2=CC(=N)O[N-]2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.105862047 15 1 0 1 0 0 0 0 1 -1