5361092 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 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 5 43 23 53 6 11 16 5 7 8 10 6 9 12 25 11 26 27 13 28 29 14 30 31 15 20 32 33 15 34 35 14 36 37 38 39 22 17 40 41 18 19 42 21 44 45 21 46 47 23 48 49 50 24 51 24 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 4 5 8 7 10 2 1 5 1 4 6 9 1 1 6 3 5 12 25 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 41 42 43 44 45 46 47 48 49 50 51 52 53 7.8003 2.5381 6.5124 6.0682 6.9343 6.9343 5.8652 6.0522 7.8443 5.2022 5.7815 6.0682 6.9502 7.8523 5.2022 6.7203 5.9771 5.9248 4.9785 4.3083 4.9262 4.3083 3.4022 3.4022 7.3593 5.2704 6.4568 5.4431 5.8342 8.4559 8.0488 5.5899 5.1751 6.4668 5.6697 6.5493 7.3475 8.0659 8.4623 7.2951 7.0488 6.5367 8.3372 6.544 5.8924 4.3594 5.011 4.3154 4.8937 4.307 4.3154 2.8665 2 -0.2838 -1.3079 0.2071 -1.2838 -0.7838 0.2162 -0.9139 -2.3253 -1.2906 -0.7838 -0.1182 0.7162 -2.853 -2.3322 0.2162 1.1853 1.8544 2.853 1.8021 -1.3184 2.8007 0.7509 -0.8046 0.237 0.9523 -0.7387 -0.7286 -2.2098 -2.9057 -1.392 -0.7053 0.4714 -0.2472 1.1912 1.1912 -3.3259 -3.329 -2.9143 -2.2214 0.953 1.7111 2.1213 -0.5938 2.8855 3.4722 1.7696 1.1829 -1.9384 3.4199 2.7683 1.3708 0.5491 -1 5 5 5 8 8 8 8 8 8 4 5 6 10 10 15 20 22 23 8 1 25 15 20 22 23 24 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 492 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A30000000000000000000000000006000000000003C60C1000000160000F10000001E00000800000F6CC198043006830002008002204200000200002020000888000E08880A262282911384700024C011989807B0E0F40FA000010000100000D000068000342000000000000000 InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IFKLAQQSCNILHL-QHAWAJNXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 327.219829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C21H29NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 327.46046 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 43.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 327.219829 24 3 3 0 0 0 0 0 1 3