7503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 5 3 4 5 6 9 7 10 11 12 8 13 8 14 15 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 3.732 2.866 2 3.732 2.866 2 3.732 2.866 1.4631 4.269 2.654 2.2554 1.4631 4.269 2.866 1.75 0.25 -0.25 -0.25 1.25 -1.25 -1.25 -1.75 0.06 0.06 1.8326 1.1423 -1.56 -1.56 -2.37 8 8 8 8 8 8 2 2 3 4 6 7 3 4 6 7 8 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180600000040000000000000000000000000000000000300000000000000000010000001802000000000C038018403000800000008002204200000200002000000888000002880820228111108020002080000888070080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chloromethylbenzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chloromethylbenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chloromethylbenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chloromethylbenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chloromethylbenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chloromethylbenzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KCXMKQUNVWSEMD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.0236279 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H7Cl Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.58 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.0236279 8 0 0 0 0 0 0 0 1 -1