23367262 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 16 16 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 2 2 2 2 3 3 4 7 10 10 10 11 11 11 12 12 13 13 14 15 16 17 17 18 19 20 21 21 22 22 23 23 24 24 25 25 26 4 5 6 13 7 8 9 19 18 34 35 38 14 21 31 12 15 17 16 18 14 15 16 27 28 19 29 20 20 30 22 23 24 32 25 33 26 36 26 37 39 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 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 33 34 35 36 37 38 39 2.866 8.1282 6.3465 2 3.366 2.366 8.9923 8.6315 7.6249 2.866 5.4641 5.4641 3.732 3.732 4.5981 4.5981 6.358 6.358 7.2641 7.2641 2.866 3.732 2 3.732 2 2.866 4.5981 4.5981 6.3509 7.7998 2.3291 4.269 1.4631 6.8798 2 4.269 1.4631 9.5304 2.866 1.94 1.9642 -1.0946 2.44 2.806 1.074 2.4675 1.1001 2.8282 -0.06 1.44 0.44 1.44 0.44 1.94 -0.06 1.9747 -0.0947 1.4608 0.4192 -1.06 -1.56 -1.56 -2.56 -2.56 -3.06 2.56 -0.68 2.5946 0.1071 0.25 -1.25 -1.25 -1.4108 3.06 -2.87 -2.87 2.1596 -3.68 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 12 12 13 13 14 17 18 19 21 21 22 23 24 25 12 15 17 16 18 14 15 16 19 20 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 691 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38006000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C2004021220008881C066C88082662C2919384700864D011C8D807B0C0B00E980001C4001801003000038800300200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-anilino-5-hydroxy-naphthalene-2,7-disulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-anilino-5-hydroxynaphthalene-2,7-disulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-anilino-5-hydroxynaphthalene-2,7-disulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-anilino-5-hydroxynaphthalene-2,7-disulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-oxidanyl-3-phenylazanyl-naphthalene-2,7-disulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-anilino-5-hydroxy-naphthalene-2,7-disulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO7S2/c18-15-8-12(25(19,20)21)6-10-7-16(26(22,23)24)14(9-13(10)15)17-11-4-2-1-3-5-11/h1-9,17-18H,(H,19,20,21)(H,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RBZRCKKDVYKQDL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.01334410 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13NO7S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=CC3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=CC3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 158 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.01334410 26 0 0 0 0 0 0 0 1 -1