6911856 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 16 16 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 10 -1 12 -1 16 1 17 1 1 1 1 1 2 2 2 2 3 4 5 10 11 12 13 14 14 15 15 16 17 18 18 18 19 19 20 20 21 22 24 24 25 26 26 27 28 28 29 30 30 31 31 32 33 4 6 7 20 5 8 9 25 23 42 43 16 16 17 17 15 22 28 38 29 32 19 21 24 23 26 21 22 34 23 25 35 27 27 36 37 29 30 31 33 39 32 40 33 41 1 2 2 1 1 2 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 14 -1 15 22 20 23 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 6.3301 11.5923 8.0622 5.4641 12.4564 6.8301 5.8301 12.0956 11.089 3.732 5.4641 2.866 2 6.3301 6.3301 4.5981 2.866 8.9282 8.9282 7.1962 8.0622 7.1962 8.0622 9.8222 10.7282 9.8222 10.7282 5.4641 4.5981 5.4641 3.732 3.732 4.5981 8.0622 9.815 9.815 11.2639 6.8671 6.001 3.1951 4.5981 5.4641 12.9945 2.44 2.4642 -0.56 2.94 2.9675 3.306 1.574 1.6001 3.3282 0.94 0.94 -3.56 -2.06 0.44 -0.56 0.44 -2.56 1.94 0.94 1.94 2.44 0.94 0.44 2.4747 1.9608 0.4053 0.9192 -1.06 -0.56 -2.06 -1.06 -2.06 -2.56 3.06 3.0946 -0.2146 0.6071 -0.87 -2.37 -0.75 -3.18 3.56 2.6596 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 24 25 26 28 28 29 30 31 32 19 24 26 25 27 27 29 30 31 33 32 33 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 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 00000371C07BBC00600000000000000000000000000000000000306080000000000000814000001E041C0800000C0C81D80030C180724082A903A4724370D204402402003888192074DA08603280D5D180210060988008C9871888808E90008080041000202001010008200040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(2,4-dinitrophenyl)hydrazono]-4-oxo-naphthalene-2,7-disulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>E</I>)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxidanylidene-naphthalene-2,7-disulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(2,4-dinitrophenyl)hydrazono]-4-keto-naphthalene-2,7-disulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H10N4O11S2/c21-16-11-3-2-10(32(26,27)28)5-8(11)6-14(33(29,30)31)15(16)18-17-12-4-1-9(19(22)23)7-13(12)20(24)25/h1-7,17H,(H,26,27,28)(H,29,30,31)/b18-15- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IHRSXGONVFFQQF-SDXDJHTJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.97874949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H10N4O11S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN=C2C(=CC3=C(C2=O)C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N/N=C\2/C(=CC3=C(C2=O)C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 259 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.97874949 33 0 0 0 1 1 0 0 1 -1