16727385 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 17 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 15 9 7 9 21 7 12 22 6 8 10 9 11 8 20 13 23 14 24 15 16 14 25 26 17 18 27 19 28 19 29 30 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 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 4.666 4.666 5.5321 6.3981 3.8 3.8 5.5321 4.666 4.666 2.9061 2.9061 6.3981 2 2 5.5321 7.2641 5.5321 7.2641 6.3981 4.666 6.069 6.935 2.9132 2.9132 1.4643 1.4643 7.801 4.9951 7.801 6.3981 1 -3 -1.5 0 -0.5 -1.5 -0.5 -0 -2 0.0347 -2.0347 1 -0.4792 -1.5208 1.5 1.5 2.5 2.5 3 0.62 -1.81 -0.31 0.6546 -2.6546 -0.1671 -1.8329 1.19 2.81 2.81 3.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 5 6 6 7 10 11 12 12 13 15 16 17 18 7 9 6 8 10 9 11 8 13 14 15 16 14 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 382 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 2 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 00000371C0732000040000000000000000000000000000000000306080000000000000814000001E02100000000C0A81982031C082C000008802255250008200002507000888010066C8882032C19791C4210868910248C9A71888808E80000000001000100000000000200020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-chloroanilino)-2H-isoquinolin-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-chloroanilino)-2H-isoquinolin-1-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-chloroanilino)-2<I>H</I>-isoquinolin-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-chloroanilino)-2H-isoquinolin-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(2-chlorophenyl)amino]-2H-isoquinolin-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-chloroanilino)isocarbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H11ClN2O/c16-12-7-3-4-8-13(12)17-14-9-10-5-1-2-6-11(10)15(19)18-14/h1-9H,(H2,17,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GZQSASCGRJKNOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.0559907 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H11ClN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.71 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=C(NC2=O)NC3=CC=CC=C3Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=C(NC2=O)NC3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 41.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.0559907 19 0 0 0 0 0 0 0 1 -1