60651621 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 16 8 8 8 7 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 2 2 3 3 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 6 8 9 10 20 31 20 7 8 7 11 12 9 21 22 15 16 13 23 14 24 14 25 26 18 27 19 28 18 19 20 29 30 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 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 4.6783 6.7619 11.2619 11.2619 4.6783 3.732 3.732 5.2619 6.2619 7.7619 2.866 2.866 2 2 8.2619 8.2619 9.7619 9.2619 9.2619 10.7619 6.8445 6.1542 2.866 2.866 1.4631 1.4631 7.9519 7.9519 9.5719 9.5719 11.8819 1.1708 -0.5 -1.366 0.366 -0.4387 0.866 -0.134 0.366 0.366 -0.5 1.366 -0.634 0.866 -0.134 -1.366 0.366 -0.5 -1.366 0.366 -0.5 0.5781 0.9766 1.986 -1.254 1.176 -0.444 -1.903 0.903 -1.903 0.903 -1.366 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 10 10 11 12 13 15 16 17 17 6 8 7 8 7 11 12 15 16 13 14 14 18 19 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 344 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 1 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 00000371C072300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0CA1DE0230CFB2081608AC0324F24C0483F8A0652A3848983D366CD80E26B2E4B59B877928E4C011F8F98798EC2CCE20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H11NO3S/c17-15(18)10-5-7-11(8-6-10)19-9-14-16-12-3-1-2-4-13(12)20-14/h1-8H,9H2,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OPUHKKHAAHFKFD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.04596439 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)COC3=CC=C(C=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)COC3=CC=C(C=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.04596439 20 0 0 0 0 0 0 0 1 -1