10781721 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 8 7 7 6 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 11 5 6 7 4 6 9 8 10 11 19 20 21 8 22 23 12 24 12 25 13 26 14 15 16 27 17 28 18 29 18 30 31 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 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 29 30 31 4.5981 6.3301 8.0622 8.0622 5.4641 7.1962 6.3301 7.1962 9.0084 9.0084 4.5981 9.592 3.732 2.866 3.732 2 2.866 2 5.0656 5.8626 7.1962 5.7932 7.1962 9.201 9.201 10.212 2.866 4.269 1.4631 2.866 1.4631 1.25 0.25 0.25 1.25 -0.25 -0.25 1.25 1.75 -0.0547 1.5547 0.25 0.75 -0.25 0.25 -1.25 -0.25 -1.75 -1.25 -0.7249 -0.7249 -0.87 1.56 2.37 -0.6441 2.144 0.75 0.87 -1.56 0.06 -2.37 -1.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 3 4 4 7 9 10 13 13 14 15 16 17 6 7 4 6 9 8 10 8 12 12 14 15 16 17 18 18 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 299 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07320000000000000000000000000000001600000003C400000000000005801F000001E00000000000C0CC19E043DD0B70C1800A803B47764008280293502A009D821B864D88828F2C0DDF1842508688002C8C9A71888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-yl-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(2-pyrrolo[1,2-c]pyrimidin-2-iumyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-ylethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-ylethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-yl-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-yl-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13N2O/c18-15(13-5-2-1-3-6-13)11-16-10-8-14-7-4-9-17(14)12-16/h1-10,12H,11H2/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 POCYDDKQHFUEGQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.102788042 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13N2O+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)C[N+]2=CN3C=CC=C3C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)C[N+]2=CN3C=CC=C3C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.102788042 18 0 0 0 0 0 0 0 1 -1