8029 1 2 3 4 5 6 7 8 9 8 6 6 6 6 1 1 1 1 1 1 2 2 2 3 3 4 5 4 5 3 4 6 5 7 8 9 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 2.809 3.309 2.309 3.618 2 3.6734 1.9446 4.2077 1.4103 -0.7694 0.7694 0.7694 -0.1816 -0.1816 1.271 1.271 -0.3732 -0.3732 8 8 8 8 8 1 1 2 2 3 4 5 3 4 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 22.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180602000000000000000000000000000000120000000000000000000000000018000001A00000000000800A090023004800004408800285280000208002420000888010608C80C261004250A0219208440110021800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YLQBMQCUIZJEEH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.026214747 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.07 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=COC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=COC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.026214747 5 0 0 0 0 0 0 0 1 -1