4868274 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 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 2 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 2 3 4 5 3 4 5 4 6 6 7 15 8 16 8 9 17 10 18 11 21 22 12 19 20 12 13 24 14 23 25 26 27 28 29 30 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 1 1 1 1 1 7 5 8 9 17 3 1 8 6 7 10 18 3 1 11 9 12 13 24 3 1 12 10 11 14 23 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 7.1728 7.88 6.4657 7.1728 5.9086 5.9086 4.6272 4.6272 3.695 3.695 2.8882 2.8882 2 2 5.9158 5.9158 4.5725 4.5725 3.2412 4.0161 4.0161 3.2412 2.3585 2.3585 2.2849 1.4493 1.7151 1.7151 1.4493 2.2849 0.7071 0 0 -0.7071 1.4632 -1.4632 0.7365 -0.7365 1.0653 -1.0653 0.4942 -0.4942 0.9538 -0.9538 2.0832 -2.0832 1.3541 -1.3541 -1.4877 -1.5957 1.5957 1.4877 -0.1719 0.1719 1.5044 1.2387 0.4031 -0.4031 -1.2387 -1.5044 3 3 3 3 7 8 11 12 9 10 13 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E070000000000000000000000000183060C0000000003060C1800000000000C00000001800000000000F008000000200000000000000000000000000000000000000000000000000020000000000000000000000010080C00F80000000000000008000040000200001000000000000 InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H16/c1-5-3-7-8(4-6(5)2)10-13-11-9(7)12(11,13)14(10,11)13/h5-10H,3-4H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VADHSZGWXFVXSY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 184.125201 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H16 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 184.27684 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1CC2C(CC1C)C3C45C36C47C56C72 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1CC2C(CC1C)C3C45C36C47C56C72 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 184.125201 14 4 0 4 0 0 0 0 1 1