6564 1 2 3 4 5 6 7 8 9 10 11 17 17 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 3 4 4 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 3 1 4 5 6 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 2 4.5981 2.866 3.732 2.866 2.866 4.1306 3.3335 2.246 2.866 3.486 0.75 0.25 0.25 0.75 -0.75 0.87 1.225 1.225 -0.75 -1.37 -0.75 3 3 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.9 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 00000371804000000600000000000000000000000000000000000000000000000000000000000018020000000008038000400200000000000000000000000000000000000000400002000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dichloropropane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dichloropropane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dichloropropane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dichloropropane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-bis(chloranyl)propane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dichloropropane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KNKRKFALVUDBJE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 111.9846556 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H6Cl2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 112.98 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCl)Cl 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 2021.10.14 111.9846556 5 1 0 1 0 0 0 0 1 -1