69908947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 6 9 9 4 5 6 17 5 18 19 20 21 7 8 22 10 11 10 23 12 13 14 24 15 25 16 26 16 27 28 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 4.732 6.4641 3 2 2.5 3.866 3.866 4.732 5.5981 5.5981 4.732 3.866 5.5981 3.866 5.5981 4.732 2.8395 1.8923 1.4174 2.025 2.975 3.3291 6.135 3.3291 6.135 3.3291 6.135 4.732 -2.067 -2.067 -2.067 -2.067 -2.933 -1.567 -0.567 -0.067 -1.567 -0.567 0.933 1.433 1.433 2.433 2.433 2.933 -1.4681 -1.4564 -2.279 -3.3315 -3.3315 -0.257 -0.257 1.123 1.123 2.743 2.743 3.553 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 7 8 9 11 11 12 13 14 15 6 9 7 8 10 10 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 355 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C0703000000000000000000000001800000000000000304000000000000000010000001A00000000000D04809800300880000400880220D208000208002020000888000000C808242280311082300024800008A9070080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-4-phenyl-pyran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-4-phenyl-2-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-4-phenylpyran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-4-phenylpyran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-4-phenyl-pyran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-4-phenyl-pyran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12O2/c15-14-9-12(10-4-2-1-3-5-10)8-13(16-14)11-6-7-11/h1-5,8-9,11H,6-7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LXNHGDLWMOQOTG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.083729621 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1C2=CC(=CC(=O)O2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1C2=CC(=CC(=O)O2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.083729621 16 0 0 0 0 0 0 0 1 -1