12423105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 3 3 4 11 12 5 13 6 7 14 15 16 8 17 9 18 10 19 10 20 21 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 2 5 13 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 3.732 2.866 3.732 2.866 4.5981 2 3.732 2 3.732 2.866 2.654 2.2554 4.269 4.2881 5.135 4.9081 1.4631 4.269 1.4631 4.269 2.866 2.25 0.75 1.25 -0.25 0.75 -0.75 -0.75 -1.75 -1.75 -2.25 1.3326 0.6423 1.56 0.2131 0.44 1.2869 -0.44 -0.44 -2.06 -2.06 -2.87 6 8 8 8 8 8 8 3 4 4 6 7 8 9 1 6 7 8 9 10 10 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 84.7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0700000040000000000000000000000000000000000300000000000000000010000001802000000000C038018403200800000008002204200000200002000000888000002880820228111108020002080000888070080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2R)-2-chloropropyl]benzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2R)-2-chloropropyl]benzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2R)-2-chloropropyl]benzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2R)-2-chloranylpropyl]benzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2R)-2-chloropropyl]benzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H11Cl/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 CKWAHIDVXZGPES-MRVPVSSYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 154.054928 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H11Cl Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 154.63664 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC=CC=C1)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@H](CC1=CC=CC=C1)Cl 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 2011.09.13 154.054928 10 1 1 0 0 0 0 0 1 1