5739868 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 8 8 8 8 8 7 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 1 3 -1 9 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 19 20 22 23 23 23 18 21 9 9 22 10 21 26 18 21 31 15 22 32 12 12 13 14 16 17 18 14 24 25 19 20 19 27 20 28 29 30 23 33 34 35 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 13 10 24 14 25 11 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 8.0622 9.7942 6.3301 5.4641 3.732 8.0622 8.9282 2.866 6.3301 7.1962 5.4641 7.1962 6.3301 6.3301 3.732 4.5981 5.4641 8.0622 3.732 4.5981 8.9282 2.866 2 5.7932 6.8671 8.0622 4.5981 6.001 3.1951 4.5981 9.4651 2.3291 1.69 1.4631 2.31 3.75 0.75 3.75 2.25 -3.75 0.75 2.25 -2.25 2.75 1.25 -0.75 2.25 0.75 -0.25 -1.75 -0.25 -1.75 2.75 -0.75 -2.25 1.25 -3.25 -3.75 1.06 -0.56 0.13 0.37 -2.06 -0.44 -2.87 2.56 -1.94 -3.2131 -4.06 -4.2869 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 11 11 12 15 15 16 17 10 21 18 21 12 16 17 18 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C073B800000000000000000000000000000000000000304000000000000000010000001E00140000000C0881980033C082D040008902255253008200002102002888008064C8886022C09191942008689522C8C9471080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)vinyl]phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[(<I>E</I>)-2-(5-nitro-2,4-dioxo-1<I>H</I>-pyrimidin-6-yl)ethenyl]phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-2-[5-nitro-2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]ethenyl]phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-2-(2,4-diketo-5-nitro-1H-pyrimidin-6-yl)vinyl]phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12N4O5/c1-8(19)15-10-5-2-9(3-6-10)4-7-11-12(18(22)23)13(20)17-14(21)16-11/h2-7H,1H3,(H,15,19)(H2,16,17,20,21)/b7-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZMUVFOJMPJAQCL-QPJJXVBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.08076950 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12N4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=C(C=C1)C=CC2=C(C(=O)NC(=O)N2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=C(C=C1)/C=C/C2=C(C(=O)NC(=O)N2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 133 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.08076950 23 0 0 0 1 1 0 0 1 -1