8001 1 2 3 4 5 6 7 8 9 10 11 35 35 6 6 6 1 1 1 1 1 1 1 2 3 3 3 3 4 4 5 5 4 5 4 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 5.4641 2 3.732 4.5981 2.866 3.3335 4.1306 4.9966 4.1996 3.2646 2.4675 -0.25 -0.25 -0.25 0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12.4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371804000000018000000000000000000000000000000000000000000000000000000000018004000000148008000000000000000000000000000000000000000000000000000200000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibromopropane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibromopropane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibromopropane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibromopropane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(bromanyl)propane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibromopropane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VEFLKXRACNJHOV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 201.88158 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H6Br2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 201.89 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CBr)CBr SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CBr)CBr 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 2021.10.14 199.88363 5 0 0 0 0 0 0 0 1 1