737680 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 8 8 8 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 2 2 3 4 4 4 5 6 7 7 7 8 8 9 9 10 11 13 13 14 15 16 16 17 17 18 18 19 19 20 8 16 10 16 12 5 9 12 6 14 11 12 13 10 11 14 17 15 21 15 22 18 23 24 25 19 26 20 27 20 28 29 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 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 29 7.7574 8.8322 4.3211 4.6783 5.2619 4.6783 5.9674 7.2566 3.732 7.9244 6.2781 4.9889 6.6353 3.732 7.6138 8.7292 2.866 2.866 2 2 5.864 6.4427 8.0279 9.3492 8.7952 2.866 2.866 1.4631 1.4631 2.4885 1.2906 1.0111 -0.6837 -1.4885 -2.2932 0.473 1.6297 -0.9885 0.8854 1.4235 0.2668 -0.2713 -1.9885 -0.0651 2.2793 -0.4885 -2.4885 -0.9885 -1.9885 1.885 -0.8606 -0.5266 2.2784 2.8957 0.1315 -3.1085 -0.6785 -2.2985 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 7 7 8 8 9 9 10 13 14 17 18 19 5 9 6 14 11 13 10 11 14 17 15 15 18 19 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371C073300000000000000000000000000000016240000030600000000000005801F400001E00080000000C0C819E0330CEB2080400AA0325725400820C042532001A982136FCD81D66B2C4B59BB4312A64C411CEE987BADC12CE20000100000040204000020000008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzodioxol-5-yl(1-benzotriazolyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H9N3O3/c18-14(9-5-6-12-13(7-9)20-8-19-12)17-11-4-2-1-3-10(11)15-16-17/h1-7H,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GKBXJOCPZBRUIG-UHFFFAOYSA-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 2021.05.07 267.06439116 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H9N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)C(=O)N3C4=CC=CC=C4N=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)C(=O)N3C4=CC=CC=C4N=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.06439116 20 0 0 0 0 0 0 0 1 -1