68352948 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 16 8 7 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 1 1 1 2 2 3 3 4 4 4 5 5 5 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 6 7 9 12 6 8 12 32 33 6 10 11 8 15 16 10 13 20 14 21 19 22 14 23 24 17 25 18 26 18 27 28 29 30 31 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 2 4 19 22 3 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 4.6783 8.2619 4.6783 9.7619 6.2619 5.2619 3.732 3.732 7.7619 6.7619 6.7619 9.2619 8.2619 7.7619 2.866 2.866 2 2 9.7619 6.4519 6.4519 9.8819 8.8819 8.0719 2.866 2.866 1.4631 1.4631 10.2988 10.0719 9.2249 10.3819 9.4519 1.8722 -0.6645 0.2628 -1.5306 1.0675 1.0675 1.5675 0.5675 0.2015 0.2015 1.9335 -0.6645 1.0675 1.9335 2.0675 0.0675 1.5675 0.5675 0.2015 -0.3355 2.4705 -0.6645 1.0675 2.4705 2.6875 -0.5525 1.8775 0.2575 -0.1085 0.7384 0.5115 -1.5306 -2.0675 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 1 1 3 3 5 5 7 7 8 9 9 11 12 13 15 16 17 6 7 6 8 10 11 8 15 16 10 13 14 4 14 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 302 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073200040000000000000000000000000016000000030600000000000005801F400001E04100000000C0CE1DE0632C7B2481408A4032462440083F8A0612A384898BC366C990C26A2E4B19B8E3828E4D011E8E807B0C0100E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(1,3-benzothiazol-2-yl)phenoxy]ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(1,3-benzothiazol-2-yl)phenoxy]ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(1,3-benzothiazol-2-yl)phenoxy]ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(1,3-benzothiazol-2-yl)phenoxy]ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(1,3-benzothiazol-2-yl)phenoxy]ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(1,3-benzothiazol-2-yl)phenoxy]ethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H14N2OS/c1-10(16)18-12-6-4-5-11(9-12)15-17-13-7-2-3-8-14(13)19-15/h2-10H,16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FUVKFIDMHYPOFJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.08268425 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H14N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(N)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(N)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.08268425 19 1 0 1 0 0 0 0 1 -1