2161 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 36 8 8 8 8 7 7 6 6 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 1 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 11 12 12 13 13 13 15 15 15 16 16 16 17 19 19 20 20 11 18 14 22 36 22 18 21 21 34 35 8 15 16 23 10 12 10 11 14 24 17 17 25 14 18 19 26 27 28 29 30 31 32 20 33 21 22 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 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 36 6.3981 6.3981 9.9243 10.7961 8.158 9.9282 2.868 3.732 5.532 4.6381 5.532 3.732 7.2641 6.3981 2 2.8718 4.6381 7.2641 8.158 9.0641 9.0641 9.9282 2.3322 4.6453 3.1963 1.6921 1.4619 2.3079 3.4918 2.8742 2.2518 4.6453 8.1509 9.9258 10.4663 10.4601 -1.346 1.654 1.6781 0.1815 -1.3807 -1.3702 0.6781 0.1748 0.154 0.6886 -0.846 -0.8668 0.154 0.654 0.1815 1.6781 -1.3807 -0.846 0.6886 0.1748 -0.8668 0.6781 0.9902 1.3086 -1.1789 0.7196 -0.1265 -0.3567 1.6757 2.2981 1.6805 -2.0006 1.3086 -1.9902 -1.0622 1.9902 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 9 9 9 11 12 13 13 13 19 20 11 18 18 21 10 12 10 11 14 17 17 14 18 19 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 467 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B38000000000000000000000000000000000000003C4880000000000000B1C000001E00100800000D04819A0033BE92481600A802A2F26C00828829252020089821264CD88C26FEC4B59B8E79E8E6E013C8F9E798FFFAAEA0000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-oxo-7-propan-2-yl-3-[1]benzopyrano[2,3-b]pyridinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-5-oxidanylidene-7-propan-2-yl-chromeno[2,3-b]pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-7-isopropyl-5-keto-chromeno[2,3-b]pyridine-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SGRYPYWGNKJSDL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.09535693 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.29 ReferenceStandardization Structure 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Bypass - this structure was created from CID 2161 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.09535693 22 0 0 0 0 0 0 0 1 -1