54677797 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 8 8 8 7 7 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 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 10 12 12 12 14 14 15 15 16 16 17 18 18 18 9 32 11 13 8 11 23 10 13 24 8 9 14 9 11 13 15 12 19 20 18 21 22 16 25 17 26 17 27 28 29 30 31 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 32 4.666 6.3981 6.3981 4.666 7.2641 3.8 5.5321 3.8 4.666 8.1301 5.5321 8.9962 6.3981 2.9061 2.9061 2 2 9.8622 8.5287 7.7316 8.5976 9.3947 4.666 7.2641 2.9132 2.9132 1.4643 1.4643 10.1722 10.3991 9.5522 4.1291 1.655 -1.345 1.655 -1.345 0.155 0.155 0.155 -0.845 0.655 0.655 -0.845 0.155 0.655 0.6897 -1.3797 0.1758 -0.8658 0.655 1.13 1.13 -0.3199 -0.3199 -1.965 -0.465 1.3096 -1.9996 0.4879 -1.1779 0.1181 0.965 1.1919 1.965 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 6 7 7 8 14 15 16 8 11 8 9 14 9 11 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 390 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 3 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 00000371C0733000000000000000000000000000000000000000304000000000000000810000001E00100800000C0CC1980432C082C00200880225525000820000212200088881086CC808262AC8D19184700866D601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-2-oxo-N-propyl-1H-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-2-oxo-N-propyl-1H-quinoline-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-2-oxo-<I>N</I>-propyl-1<I>H</I>-quinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-2-oxo-N-propyl-1H-quinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-2-oxidanylidene-N-propyl-1H-quinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-2-keto-N-propyl-1H-quinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H14N2O3/c1-2-7-14-12(17)10-11(16)8-5-3-4-6-9(8)15-13(10)18/h3-6H,2,7H2,1H3,(H,14,17)(H2,15,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MBDBECRYUXJQIQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.10044231 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H14N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCNC(=O)C1=C(C2=CC=CC=C2NC1=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCNC(=O)C1=C(C2=CC=CC=C2NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.10044231 18 0 0 0 0 0 0 0 1 -1