60131999 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 8 8 7 7 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 3 3 3 4 5 5 6 6 7 7 7 7 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 8 9 4 5 9 6 12 13 8 10 8 14 18 19 11 11 20 21 15 22 16 23 24 25 26 17 27 17 28 29 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 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 6.3301 2 3.732 4.5981 3.732 4.5981 5.4641 5.4641 2.866 3.732 2.866 2.866 4.5981 6.3301 2.866 4.5981 3.732 5.252 4.8535 3.732 2.3291 2.3291 5.135 6.6401 6.8671 6.0201 2.3291 5.135 3.732 1.25 -0.25 -0.25 0.25 -1.25 1.25 2.75 1.75 0.25 1.75 1.25 -1.75 -1.75 3.25 -2.75 -2.75 -3.25 3.3326 2.6423 2.37 1.56 -1.44 -1.44 2.7131 3.56 3.7869 -3.06 -3.06 -3.87 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 6 9 10 12 13 15 16 4 9 6 12 13 10 11 11 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 379 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733000000000000000000000000000000000000000304000000000000000010000001E0008000000080C81900032C082000000A801A57250009204002102001A88013064D8082022C09191842008608C00C8C9871000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenyl-6-propanoyl-pyridazin-3-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(1-oxopropyl)-2-phenyl-3-pyridazinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenyl-6-propanoylpyridazin-3-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenyl-6-propanoylpyridazin-3-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenyl-6-propanoyl-pyridazin-3-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenyl-6-propionyl-pyridazin-3-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H12N2O2/c1-2-12(16)11-8-9-13(17)15(14-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MVSDNFTZJBOORU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.089877630 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H12N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)C1=NN(C(=O)C=C1)C2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)C1=NN(C(=O)C=C1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.089877630 17 0 0 0 0 0 0 0 1 -1