17421534 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 8 8 8 7 7 7 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 2 -1 6 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 17 17 18 18 19 19 20 21 21 22 14 6 6 7 9 14 14 17 33 20 8 23 24 10 25 26 11 27 28 11 12 13 15 29 16 30 16 31 32 18 19 20 34 21 35 22 22 36 37 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 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 26 27 28 29 30 31 32 33 34 35 36 37 6.3981 9.8622 8.1301 5.5321 7.2641 8.9962 5.5321 4.666 4.666 3.8 3.8 2.9061 2.9061 6.3981 2 2 8.1301 8.1301 8.9962 8.9962 9.8622 9.8622 6.1426 5.7441 5.0646 4.2675 4.2675 5.0646 2.9132 2.9132 1.4643 1.4643 7.2641 7.5932 8.9962 10.3991 10.3991 -0.5173 -2.5173 -2.5173 0.9827 0.9827 -2.0173 1.9827 2.4827 0.4827 1.9827 0.9827 2.5173 0.448 0.4827 2.0035 0.9619 0.4827 -0.5173 0.9827 -1.0173 0.4827 -0.5173 1.875 2.5653 2.9576 2.9576 0.0077 0.0077 3.1373 -0.172 2.3156 0.6498 1.6027 -0.8273 1.6027 0.7927 -0.8273 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 13 15 17 17 18 19 20 21 11 12 13 15 16 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 423 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B30000000000000000000000000000000000000003C6080000000000000B14000001E00140000000C08C1180431C083D0400089022442530082000021020028880008648A882022C0D1D1842008689602C8C8271080800E80000000041000000000000008200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-nitrophenyl)-3,4-dihydro-1<I>H</I>-isoquinoline-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H15N3O3/c20-16(17-14-6-3-7-15(10-14)19(21)22)18-9-8-12-4-1-2-5-13(12)11-18/h1-7,10H,8-9,11H2,(H,17,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LVZUSTPGZTVFPA-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 2021.05.07 297.11134135 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H15N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CC2=CC=CC=C21)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CC2=CC=CC=C21)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.11134135 22 0 0 0 0 0 0 0 1 -1