16727381 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 7 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 7 8 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 9 7 9 20 7 14 23 14 18 6 8 10 9 11 8 19 12 21 13 22 13 24 25 15 16 26 17 27 18 28 29 2 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 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 4.666 5.5321 6.3981 5.5321 3.8 3.8 5.5321 4.666 4.666 2.9061 2.9061 2 2 6.3981 7.2641 7.2641 6.3981 5.5321 4.666 6.069 2.9132 2.9132 6.935 1.4643 1.4643 7.801 7.801 6.3981 4.9951 -3 -1.5 0 1.5 -0.5 -1.5 -0.5 -0 -2 0.0347 -2.0347 -0.4792 -1.5208 1 1.5 2.5 3 2.5 0.62 -1.81 0.6546 -2.6546 -0.31 -0.1671 -1.8329 1.19 2.81 3.62 2.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 5 6 6 7 10 11 12 14 15 16 17 7 9 14 18 6 8 10 9 11 8 12 13 13 15 16 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 353 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 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 00000371C07320000000000000000000000000000000000000003C408000000000000081C000001E00100000000C00C19A043DB092C81000A8023377740082802935022009D8213864D88820F2C09591842108689102C8C9A71888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-pyridylamino)-2H-isoquinolin-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-pyridinylamino)-2H-isoquinolin-1-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(pyridin-2-ylamino)-2<I>H</I>-isoquinolin-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(pyridin-2-ylamino)-2H-isoquinolin-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(pyridin-2-ylamino)-2H-isoquinolin-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-pyridylamino)isocarbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H11N3O/c18-14-11-6-2-1-5-10(11)9-13(17-14)16-12-7-3-4-8-15-12/h1-9H,(H2,15,16,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HHZRFWPJLIXTAE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.090211983 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H11N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=C(NC2=O)NC3=CC=CC=N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=C(NC2=O)NC3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 54 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.090211983 18 0 0 0 0 0 0 0 1 -1