10797 1 2 3 4 5 6 7 8 9 10 11 12 8 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 2 6 3 4 5 7 8 9 10 6 11 12 1 1 2 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 2.809 3.618 3.309 4.5691 2.309 2 3.6734 4.3775 5.1588 4.7607 1.9446 1.4103 -0.7694 -0.1816 0.7694 -0.4907 0.7694 -0.1816 1.271 -1.0803 -0.6822 0.099 1.271 -0.3732 8 8 8 8 8 1 1 2 3 5 2 6 3 5 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.2 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 0000037180602000000000000000000000000000000120000000000000000000000000018000001A00000000000804A090023204800004408800A85280000208002420000888010608C80C263284351A821920A4C01108A9868800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylfuran IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylfuran IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylfuran IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylfuran IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylfuran IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylfuran InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VQKFNUFAXTZWDK-UHFFFAOYSA-N Log P XLogP3 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 82.041864811 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 82.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CO1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CO1 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 82.041864811 6 0 0 0 0 0 0 0 1 -1