54706027 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 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 7 7 7 7 6 6 6 6 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 1 1 5 -1 10 1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 15 15 15 16 16 18 18 19 19 20 20 20 21 21 22 24 24 24 26 26 27 27 28 29 29 30 17 42 14 23 25 10 10 11 12 14 9 23 43 25 44 28 13 18 15 31 32 17 19 16 20 33 34 17 23 21 35 22 36 37 38 39 22 40 41 25 26 27 28 45 29 46 30 30 47 48 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 4.666 6.3981 6.3981 8.9962 13.3263 12.4603 4.666 7.2641 8.1301 12.4603 3.8 4.666 3.8 5.5321 5.5321 5.5321 4.666 2.9061 2.9061 5.5321 2 2 6.3981 9.8622 8.9962 10.7282 9.8622 11.5942 10.7282 11.5942 4.0555 4.454 6.1426 5.7441 2.9132 2.9132 4.9121 5.5321 6.1521 1.4643 1.4643 4.1291 7.2641 8.1301 10.7282 9.3252 10.7282 12.1312 2.5 -0.5 2.5 -0 1.5 -0 -0.5 1 1.5 1 0 -1.5 1 0 -2 1 1.5 -0.5347 1.5347 -3 -0.0208 1.0208 1.5 1.5 1 1 2.5 1.5 3 2.5 -1.3923 -2.0826 -2.1077 -1.4174 -1.1546 2.1546 -3 -3.62 -3 -0.3329 1.3329 2.81 0.38 2.12 0.38 2.81 3.62 2.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 11 11 13 13 14 16 18 19 21 24 24 26 27 28 29 11 14 13 18 17 19 16 17 21 22 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 746 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB800000000000000000000000000000000000000306080000000000000814000001E001C0800000C0CC1980432C0837242008902255253008200002522023AA801086CCA08263AC8D59184710866C601C8D9879CC8208E00000040000200000000008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-N'-(3-nitrobenzoyl)-2-oxo-1-propyl-quinoline-3-carbohydrazide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-N'-[(3-nitrophenyl)-oxomethyl]-2-oxo-1-propyl-3-quinolinecarbohydrazide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-<I>N</I>&apos;-(3-nitrobenzoyl)-2-oxo-1-propylquinoline-3-carbohydrazide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-N'-(3-nitrobenzoyl)-2-oxo-1-propylquinoline-3-carbohydrazide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-(3-nitrophenyl)carbonyl-4-oxidanyl-2-oxidanylidene-1-propyl-quinoline-3-carbohydrazide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-keto-N'-(3-nitrobenzoyl)-1-propyl-quinoline-3-carbohydrazide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H18N4O6/c1-2-10-23-15-9-4-3-8-14(15)17(25)16(20(23)28)19(27)22-21-18(26)12-6-5-7-13(11-12)24(29)30/h3-9,11,25H,2,10H2,1H3,(H,21,26)(H,22,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LDFCQLGETWVDDT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.12263431 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H18N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNC(=O)C3=CC(=CC=C3)[N+](=O)[O-])O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNC(=O)C3=CC(=CC=C3)[N+](=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.12263431 30 0 0 0 0 0 0 0 1 -1