68352966 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 16 8 8 7 7 6 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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 16 16 17 18 18 19 19 20 20 20 21 21 22 15 16 7 9 11 20 6 27 28 15 17 7 8 23 8 24 25 26 10 11 12 29 13 14 15 14 30 31 17 18 19 21 32 22 33 34 35 36 22 37 38 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 6 4 7 8 23 3 1 7 2 8 6 24 2 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 4.6783 8.2619 9.2619 5.8958 4.6783 6.8958 7.7619 7.7619 7.7619 6.7619 8.2619 6.2619 7.7619 6.7619 5.2619 3.732 3.732 2.866 2.866 9.7619 2 2 6.7354 7.3235 7.5498 8.3725 5.5858 5.5858 6.4519 8.0719 6.4519 2.866 2.866 10.2988 10.0719 9.2249 1.4631 1.4631 2.1222 -0.4145 1.3175 -1.7806 0.5128 -1.7806 -1.2806 -2.2806 0.4515 0.4515 1.3175 1.3175 2.1835 2.1835 1.3175 1.8175 0.8175 2.3175 0.3175 2.1835 1.8175 0.8175 -1.1817 -0.8422 -2.8632 -2.3882 -2.3175 -1.2436 -0.0855 2.7205 2.7205 2.9375 -0.3025 1.8735 2.7205 2.4935 2.1275 0.5075 8 8 8 8 3 5 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 7 9 9 10 11 12 13 16 16 17 18 19 21 15 16 15 17 4 2 10 11 12 13 14 14 17 18 19 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 397 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000180000016000000030600000000000005801F400001E04100000000C3CE1DE0632C7B2481408A4032462440083F8A0612A384898BC36EC980F26A2E4B19B87382AE6D011EAE807B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]cyclopropanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-1-cyclopropanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]cyclopropan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]cyclopropan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]cyclopropan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]cyclopropyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16N2O2S/c1-20-13-7-6-10(8-15(13)21-14-9-11(14)18)17-19-12-4-2-3-5-16(12)22-17/h2-8,11,14H,9,18H2,1H3/t11?,14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AVVRBKNXTMPZLN-IAXJKZSUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC4CC4N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)O[C@H]4CC4N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.09324893 22 2 1 1 0 0 0 0 1 -1