930668 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 29 30 31 35 8 8 8 7 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 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 18 18 17 19 11 19 7 11 24 7 8 20 21 22 23 9 10 13 25 14 26 12 16 17 15 27 15 28 29 18 30 31 19 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 2 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 29 30 31 2 4.5981 2.866 3.732 4.5981 5.4641 4.5981 5.4641 6.3301 4.5981 3.732 3.732 6.3301 4.5981 5.4641 2.866 4.5981 2.866 3.732 5.6762 6.0747 4.386 3.9875 5.135 6.8671 4.0611 6.8671 4.0611 5.4641 2.3291 5.135 -3.5 -3 0 -4.5 0 1.5 1 2.5 3 3 -0.5 -1.5 4 4 4.5 -2 -2 -3 -3.5 0.9174 1.6077 1.5826 0.8923 -0.31 2.69 2.69 4.31 4.31 5.12 -1.69 -1.69 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 10 12 12 13 14 16 18 17 19 9 10 13 14 16 17 15 15 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 422 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000001000000000000000000000000000000000304000000000000000010000001E00500000018C00E19806300882C00400880221D218008208002020000888810800C828242280B11184300020960088A9871080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-6-oxo-N-(2-phenylethyl)pyran-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-6-oxo-N-(2-phenylethyl)-3-pyrancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-6-oxo-<I>N</I>-(2-phenylethyl)pyran-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-6-oxo-N-(2-phenylethyl)pyran-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromanyl-6-oxidanylidene-N-(2-phenylethyl)pyran-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-6-keto-N-phenethyl-pyran-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12BrNO3/c15-12-8-11(9-19-14(12)18)13(17)16-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JRHLHQPNLALCLL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.00006 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12BrNO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCNC(=O)C2=COC(=O)C(=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCNC(=O)C2=COC(=O)C(=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.00006 19 0 0 0 0 0 0 0 1 -1