6254 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 16 16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 -1 8 -1 11 1 12 1 1 1 2 3 3 4 4 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 24 2 15 16 25 33 26 34 25 26 11 12 11 12 17 18 17 19 25 18 20 26 19 21 20 22 23 24 27 28 23 29 24 30 31 32 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 2 1 1 2 1 2 1 1 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 6.3301 6.3301 5.4641 7.1962 3.732 8.9282 2 10.6603 2.866 9.7942 2.866 9.7942 4.5981 8.0622 5.4641 7.1962 3.732 8.9282 5.4641 7.1962 4.5981 8.0622 3.732 8.9282 4.5981 8.0622 6.001 6.6592 4.5981 8.0622 3.1951 9.4651 5.4641 7.1962 0.5 -0.5 4 -4 4 -4 2 -2 3.5 -3.5 2.5 -2.5 2.5 -2.5 1 -1 2 -2 2 -2 0.5 -0.5 1 -1 3.5 -3.5 2.31 -2.31 -0.12 0.12 0.69 -0.69 4.62 -4.62 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 15 16 16 17 18 21 22 17 19 18 20 19 21 20 22 23 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733C00600000000000000000000000000000000000306000000000000000014000001E04040800000C0881D80030C980104200890224D24B00860000240200288819006CCA08263A80959180718066C00108D9C798C8208E00040080000200000008010000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3-carboxy-4-nitro-phenyl)disulfanyl]-2-nitro-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3-carboxy-4-nitro-phenyl)disulfanyl]-2-nitro-benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3-carboxy-4-nitro-phenyl)disulfanyl]-2-nitro-benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KIUMMUBSPKGMOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.97220756 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H8N2O8S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 217 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.97220756 26 0 0 0 0 0 0 0 1 -1