71117559 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 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 11 12 12 12 14 14 15 15 16 16 17 17 18 8 4 5 7 6 8 24 6 19 20 8 9 21 22 10 23 10 25 11 13 13 14 15 16 26 17 27 18 28 18 29 30 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 3 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 3.403 4.269 2.5369 3.403 4.269 2.5369 5.2152 3.403 5.2152 5.7988 6.7988 8.7988 7.7988 9.2988 9.2988 10.2988 10.2988 10.7988 3.8015 3.0044 2.3249 1.9264 5.4078 2 5.4078 8.9888 8.9888 10.6088 10.6088 11.4188 -1.5 1 -0 1.5 0 1 1.3047 -0.5 -0.3047 0.5 0.5 0.5 0.5 -0.366 1.366 -0.366 1.366 0.5 1.975 1.975 1.5826 0.8923 1.894 -0.31 -0.8941 -0.903 1.903 -0.903 1.903 0.5 8 8 8 8 8 8 8 8 8 8 8 2 2 5 7 9 12 12 14 15 16 17 5 7 9 10 10 14 15 16 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 386 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07320000000000000000000000000000001600000003C400000000000005801C000001E00100000000C08C19E043C8093CC1000E8133577540882802037022008D8A1B864D80860F2C095B1942108609600C8C9871881000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(2-phenylethynyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(2-phenylethynyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(2-phenylethynyl)-3,4-dihydro-2<I>H</I>-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(2-phenylethynyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(2-phenylethynyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(2-phenylethynyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H12N2O/c18-15-14-10-13(11-17(14)9-8-16-15)7-6-12-4-2-1-3-5-12/h1-5,10-11H,8-9H2,(H,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QLMUHCKYGZEGRS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.094963011 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H12N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2C=C(C=C2C(=O)N1)C#CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2C=C(C=C2C(=O)N1)C#CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.094963011 18 0 0 0 0 0 0 0 1 -1