70146438 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 6 4 6 8 5 13 9 10 6 7 11 12 13 20 14 21 15 22 16 23 17 24 25 18 26 18 27 19 28 19 29 30 31 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 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 3.732 5.4641 5.4641 5.4641 4.5981 4.5981 3.732 6.3301 4.5981 6.3301 3.732 2.866 6.3301 4.5981 6.3301 2.866 2 5.4641 2 6.8671 4.0611 6.8671 4.269 2.866 6.8671 4.0611 6.8671 2.866 1.4631 5.4641 1.4631 -0.25 -0.25 1.75 -1.25 1.25 0.25 1.75 0.25 -1.75 -1.75 2.75 1.25 1.25 -2.75 -2.75 3.25 1.75 -3.25 2.75 -0.06 -1.44 -1.44 3.06 0.63 1.56 -3.06 -3.06 3.87 1.44 -3.87 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 7 7 8 9 10 11 12 14 15 16 17 6 8 5 13 9 10 6 11 12 13 14 15 16 17 18 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 388 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B2000000000000000000000000000000000000000306080000000000000014000001E00000000000C08C1980430C083000000A803257654008200002102000888012864980820B2C09591842008608600C8C8071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-diphenylpyrazin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-diphenyl-2-pyrazinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-diphenylpyrazin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-diphenylpyrazin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-diphenylpyrazin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-diphenylpyrazin-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H12N2O/c19-16-15(13-7-3-1-4-8-13)17-11-12-18(16)14-9-5-2-6-10-14/h1-12H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QDZQYMJPVBNNNB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.094963011 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H12N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=NC=CN(C2=O)C3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=NC=CN(C2=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 32.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.094963011 19 0 0 0 0 0 0 0 1 -1