2554549 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 17 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 16 17 17 18 18 18 19 19 17 14 18 15 19 11 6 9 11 7 10 20 8 21 22 9 23 24 25 26 12 13 17 14 27 16 28 15 16 29 30 31 19 32 33 34 35 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 6 5 7 10 20 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 35 4.7565 7.0747 7.0747 5.1724 3.4782 3.5827 2.6691 2 2.5 4.4487 4.2213 5.3147 4.4487 6.1808 6.1808 5.3147 4.0134 7.9808 7.9808 4.1026 2.9791 2.1675 1.5851 1.4984 1.9336 2.6916 5.3147 3.9118 5.3147 3.4385 3.6848 8.1898 8.5916 8.5916 8.1898 -2.6728 0.6035 2.6728 -0.7165 -0.3564 0.6381 1.0449 0.3017 -0.5643 1.1381 -1.0255 0.6381 2.1381 1.1381 2.1381 2.6381 -2.0037 1.1173 2.159 0.3005 1.5818 1.4093 0.7625 -0.0627 -0.8165 -1.154 0.0181 2.4481 3.2581 -1.7714 -2.5295 0.5336 1.2234 2.0529 2.7426 5 8 8 8 8 8 8 6 10 10 12 13 14 15 10 12 13 14 16 15 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 339 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0723000040000000000000000000000000160000000344000000000000000910000001E02000000000C2FE198463006830004008802215210008208002020000888000E8C884D262284B11BC6382AE4C6118AA807B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-1-[(2<I>S</I>)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloranyl-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidino]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16ClNO3/c15-9-14(17)16-5-1-2-11(16)10-3-4-12-13(8-10)19-7-6-18-12/h3-4,8,11H,1-2,5-7,9H2/t11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RIZYPZARPUANTD-NSHDSACASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.0818711 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16ClNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.73 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)C(=O)CCl)C2=CC3=C(C=C2)OCCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[C@H](N(C1)C(=O)CCl)C2=CC3=C(C=C2)OCCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.0818711 19 1 1 0 0 0 0 0 1 -1