4846 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 8 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 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 11 12 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 11 16 12 13 23 31 23 10 17 25 9 15 9 10 13 11 12 14 14 18 24 16 19 20 18 23 26 21 27 22 28 22 29 30 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 2 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 30 31 3.786 2 6.4762 5.5731 3.8411 3.7617 5.518 4.6681 4.652 3.77 3.786 2.868 5.62 2.876 5.518 4.652 4.7013 5.6367 6.428 4.6359 6.4361 5.534 4.7052 2.3427 3.2235 6.1772 6.9613 4.0955 6.9742 5.5316 5.5755 2.3721 -0.6731 -0.1735 -3.8213 -3.828 -1.7822 1.372 -0.1695 0.8721 -0.6972 1.372 -0.1764 -0.6901 0.8652 2.3721 2.8721 -2.3247 -1.7749 2.8789 3.9136 3.9205 4.4413 -3.3247 1.1814 -2.0901 -2.0787 2.5627 4.2173 4.2284 5.0613 -4.4413 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 8 8 10 11 12 13 15 15 16 17 19 20 21 11 16 10 17 9 15 9 10 13 12 14 14 18 16 19 20 18 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 771 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3800000000000000000000000000000000000000304081000000000000810000001E00100800000C0C81900030CE82C00600A803A4F24C04820800202200088801A76CD80E263284B1BB873820E4C01198F9C79240000000000000000010000000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,5-dioxo-4<I>H</I>-pyrido[3,2-a]phenoxazine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,5-bis(oxidanylidene)-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,5-diketo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OKPNYGAWTYOBFZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.04332136 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H8N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C3C(=CC(=O)C4=C3C(=O)C=C(N4)C(=O)O)O2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C3C(=CC(=O)C4=C3C(=O)C=C(N4)C(=O)O)O2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.04332136 23 0 0 0 0 0 0 0 1 -1