53299658 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 32 33 34 35 8 7 7 7 7 7 7 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 1 1 1 1 2 2 2 3 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 16 16 17 18 18 19 19 20 20 21 15 3 8 13 5 31 5 13 14 16 15 17 9 10 22 11 23 24 12 25 26 12 27 28 29 30 14 15 17 18 19 20 32 21 33 21 34 35 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 13 2 4 14 15 6 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 23 24 25 26 27 28 29 30 31 32 33 34 35 6.0321 7.3116 7.9808 6.5026 7.4808 4.666 4.666 7.9808 8.9753 7.7728 9.382 8.6389 6.3981 5.5321 5.5321 3.8 3.8 2.9061 2.9061 2 2 8.203 8.8464 9.5649 7.5207 7.1832 9.919 9.7464 9.0996 8.2744 8.5974 2.9132 2.9132 1.4643 1.4643 1.6532 -0.3061 -1.0492 -1.7073 -1.9152 -0.7128 1.2872 0.4371 0.3326 1.4152 1.2461 1.9152 -0.7128 -0.2128 0.7872 -0.2128 0.7872 -0.7475 1.3219 -0.2336 0.808 -0.1417 -0.2739 0.141 1.9816 1.2236 0.9361 1.7477 2.3301 2.4168 -0.9844 -1.3674 1.9418 -0.5457 1.1201 8 8 8 8 8 8 16 16 17 18 19 20 17 18 19 20 21 21 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 676 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073A000000000000000000000000000000182000000204000000000000000800000001E00180000000828C18004010002020000AA01257254008000002000001C2800B800588840020081000400000080020880421000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-3-(1-cyclopentyl-2H-tetrazol-5-ylidene)quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-3-(1-cyclopentyl-2H-tetrazol-5-ylidene)-2-quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>Z</I>)-3-(1-cyclopentyl-2<I>H</I>-tetrazol-5-ylidene)quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-3-(1-cyclopentyl-2H-tetrazol-5-ylidene)quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-3-(1-cyclopentyl-2H-1,2,3,4-tetrazol-5-ylidene)quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-3-(1-cyclopentyl-2H-tetrazol-5-ylidene)quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14N6O/c21-14-12(15-10-7-3-4-8-11(10)16-14)13-17-18-19-20(13)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H,17,19)/b13-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WGPGHADCXJTZBN-OUKQBFOZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.12290909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)N2C(=C3C(=O)N=C4C=CC=CC4=N3)N=NN2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)N2/C(=C/3\C(=O)N=C4C=CC=CC4=N3)/N=NN2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.12290909 21 0 0 0 1 1 0 0 1 -1