208902 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 39 40 8 8 7 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 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 12 15 17 14 17 35 5 6 9 20 8 10 7 21 22 8 23 24 13 14 25 26 11 12 15 27 28 16 16 29 30 31 32 33 34 18 19 36 37 38 39 40 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 9 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 36 37 38 39 40 2.5836 4.8692 3.58 4.6051 4.3958 5.5938 5.9989 5.2619 3.9372 3.5298 2.5836 3.5298 5.2619 4.2479 2 4.3958 3.8907 3.2229 3.5335 4.0058 5.465 6.1834 6.5354 6.3643 3.5547 3.3903 2.0462 2.8346 5.7988 4.6304 4.7948 1.5391 1.5391 4.3958 2.9734 2.8403 2.6759 2.9442 3.7261 4.1228 3.8329 -2.5395 -1.3828 1.0563 2.0281 0.9533 1.8611 2.5281 0.312 2.5281 2.2234 3.5281 3.5281 -0.6385 3.0281 4.0281 -2.3333 -3.0776 -4.0281 1.2155 0.3468 0.7615 1.5503 2.3619 0.7999 0.02 1.9142 1.6565 3.8381 -1.1264 -0.3465 3.4429 2.6134 4.6481 -1.2549 -2.5897 -3.3696 -4.2208 -4.6175 -3.8355 5 8 8 8 8 8 8 4 5 5 8 10 12 13 9 8 10 13 12 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 331 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07A30000000000000000000000000000001A2000000300000000000000068010000001E00100000000D04E19806320682C004008802215210000208002020000888810E08880C262284B11A863820A4D61188A80790C0F00EA0000300001800004000060000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e]benzofuran-8-yl]ethyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e]benzofuran-8-yl]ethyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[(8<I>S</I>)-2,6,7,8-tetrahydro-1<I>H</I>-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e]benzofuran-8-yl]ethyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YLXDSYKOBKBWJQ-LBPRGKRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)NCCC1CCC2=C1C3=C(C=C2)OCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)NCC[C@@H]1CCC2=C1C3=C(C=C2)OCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.157228913 19 1 1 0 0 0 0 0 1 -1