324319 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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 12 12 13 14 14 15 15 16 17 13 7 10 10 11 11 17 22 8 9 10 11 12 13 18 14 19 15 20 16 16 21 17 23 24 25 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 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 2 5.4641 6.3301 5.4641 7.1962 4.5981 6.3301 3.732 4.5981 5.4641 6.3301 7.1962 2.866 3.732 8.0622 2.866 8.0622 3.732 5.135 7.1962 3.732 7.1962 8.5991 2.3291 8.5991 0.81 -0.19 1.31 -2.19 -2.19 1.31 -0.69 0.81 2.31 0.81 -1.69 -0.19 1.31 2.81 -0.69 2.31 -1.69 0.19 2.62 0.43 3.43 -2.81 -0.38 2.62 -2 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 9 12 13 14 15 11 17 8 9 11 12 13 14 15 16 16 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 389 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 1 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 00000371C0723000040000000000000000000000000000000000304000000000000000010000001E02100000000C06C19824300882C00400880221D65802820800242700088881480AC80A263281371C83310024C20118A98788C8208E00000020000000000000004000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-oxo-1H-pyridin-3-yl) 3-chlorobenzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chlorobenzoic acid (2-oxo-1H-pyridin-3-yl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-oxo-1<I>H</I>-pyridin-3-yl) 3-chlorobenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-oxo-1H-pyridin-3-yl) 3-chlorobenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-oxidanylidene-1H-pyridin-3-yl) 3-chloranylbenzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chlorobenzoic acid (2-keto-1H-pyridin-3-yl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H8ClNO3/c13-9-4-1-3-8(7-9)12(16)17-10-5-2-6-14-11(10)15/h1-7H,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TVVVIJDMLMSZOM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.0192708 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H8ClNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.65 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)Cl)C(=O)OC2=CC=CNC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)Cl)C(=O)OC2=CC=CNC2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.0192708 17 0 0 0 0 0 0 0 1 -1