230508 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 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 4 19 19 5 14 5 7 27 6 8 9 11 12 10 13 15 28 14 29 17 30 18 31 16 32 33 16 34 35 20 36 20 37 21 38 22 23 24 39 25 40 26 41 26 42 43 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 1 5 7 27 3 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 32 33 34 35 36 37 38 39 40 41 42 43 4.5981 5.4641 6.3301 5.4641 5.4641 4.5981 6.3301 4.5981 3.7041 5.4641 6.3301 7.1962 3.7041 6.3301 2.7981 2.7981 7.1962 8.0622 4.5981 8.0622 3.732 2.866 3.732 2 2.866 2 5.4641 3.7113 5.4641 5.7932 7.1962 3.7113 6.8671 2.2623 2.2623 7.1962 8.5991 8.5991 2.866 4.269 1.4631 2.866 1.4631 -0.2673 -1.7673 1.7327 0.2327 1.2327 1.7327 -0.2673 2.7327 1.198 3.2327 -1.2673 0.2327 3.2673 2.7327 1.7118 2.7535 -1.7673 -0.2673 -1.2673 -1.2673 -1.7673 -1.2673 -2.7673 -1.7673 -3.2673 -2.7673 -0.3873 0.578 3.8527 -1.5773 0.8527 3.8873 3.0427 1.3998 3.0656 -2.3873 0.0427 -1.5773 -0.6473 -3.0773 -1.4573 -3.8873 -3.0773 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 6 6 7 7 8 8 9 10 11 12 13 15 17 18 21 21 22 23 24 25 5 14 1 6 8 9 11 12 10 13 15 14 17 18 16 16 20 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 453 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A30000000000000000000000000000000000000003C60C1000000000000B1F400001E00000000000C1CE19E063C88D2081400A80334F74C0482802035022008D821386CD80A26F2C0B59987310864C001D8E98798C8E08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-isoquinolyl(phenyl)methyl] benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 benzoic acid [1-isoquinolinyl(phenyl)methyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [isoquinolin-1-yl(phenyl)methyl] benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [isoquinolin-1-yl(phenyl)methyl] benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [isoquinolin-1-yl(phenyl)methyl] benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 benzoic acid [1-isoquinolyl(phenyl)methyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H17NO2/c25-23(19-12-5-2-6-13-19)26-22(18-10-3-1-4-11-18)21-20-14-8-7-9-17(20)15-16-24-21/h1-16,22H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OBNCXZIUMMLFJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.125928785 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H17NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)OC(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)OC(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 39.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.125928785 26 1 0 1 0 0 0 0 1 -1