66830879 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 16 8 8 7 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 4 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 10 11 16 30 16 5 8 11 6 17 18 7 19 20 9 21 22 10 12 16 23 24 13 25 14 26 15 27 15 28 29 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 4.6783 8.5458 6.8994 4.6783 4.9889 5.9674 6.2781 3.732 7.2566 3.732 5.2619 2.866 2.866 2 2 7.5673 4.9684 4.3751 5.988 6.5812 6.2575 5.6643 7.2772 7.8704 5.8819 2.866 2.866 1.4631 1.4631 8.7384 -2.7369 2.3428 2.8809 -1.1274 -0.1769 0.0293 0.9799 -1.4321 1.1861 -2.4321 -1.9321 -0.9321 -2.9321 -1.4321 -2.4321 2.1366 0.4428 -0.0895 -0.5903 -0.058 1.5995 1.0672 0.5664 1.0987 -1.9321 -0.3121 -3.5521 -1.1221 -2.7421 2.9321 8 8 8 8 8 8 8 8 8 8 1 1 4 4 8 8 10 12 13 14 10 11 8 11 10 12 13 14 15 15 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 247 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072300040000000000000000000000000016000000030000000000000005801F000001E04000800000808C1D604B4C9B30C1208AC0124F34C0083F0A0710A3848D83D3864980820B2E09191846008648000C8C8079811020000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-3-ium-3-yl)pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-3-ium-3-yl)pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-3-ium-3-yl)pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-3-ium-3-yl)pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-3-ium-3-yl)pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-3-ium-3-yl)valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H13NO2S/c14-12(15)7-3-4-8-13-9-16-11-6-2-1-5-10(11)13/h1-2,5-6,9H,3-4,7-8H2/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QLQMJNVBTNHSEG-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.07452486 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H14NO2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)[N+](=CS2)CCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)[N+](=CS2)CCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.07452486 16 0 0 0 0 0 0 0 1 -1