639658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 3 4 5 6 11 7 12 9 13 8 14 8 15 16 10 17 18 19 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 5 2 13 9 17 10 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 4.5981 2.866 2 3.732 2.866 2 3.732 2.866 3.732 3.732 1.4631 4.269 2.3291 1.4631 4.269 2.866 4.269 3.52 3.1215 2.5 -0.5 -1 -1 0.5 -2 -2 -2.5 1 2 -0.69 -0.69 0.81 -2.31 -2.31 -3.12 0.69 2.5826 1.8923 8 8 8 8 8 8 2 2 3 4 6 7 3 4 6 7 8 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 101 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 00000371C0700000040000000000000000000000000000000000300000000000000000010000001802000000000C038018403000800000008002204200000200002000000888000000880820228011108020002080000888070080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [(E)-3-chloroprop-1-enyl]benzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 [(E)-3-chloroprop-1-enyl]benzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 [(E)-3-chloroprop-1-enyl]benzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 [(E)-3-chloranylprop-1-enyl]benzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [(E)-3-chloroprop-1-enyl]benzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2/b7-4+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IWTYTFSSTWXZFU-QPJJXVBHSA-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 2011.09.13 152.039278 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H9Cl Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 152.62076 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C=CCCl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)/C=C/CCl 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 2011.09.13 152.039278 10 0 0 0 1 1 0 0 1 1