67895525 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 10 10 10 11 12 12 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 9 13 5 13 24 6 14 25 6 9 11 8 9 15 13 16 11 12 17 23 14 18 26 19 27 20 28 21 29 22 30 20 31 32 22 33 34 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 5 3 9 6 4 11 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 4.666 4.666 5.5321 6.3981 5.5321 6.3981 3.8 3.8 4.666 8.1301 7.2641 8.1301 4.666 7.2641 2.9061 2.9061 9.0241 9.0241 2 2 9.9301 9.9301 7.2641 6.069 5.8612 7.2641 2.9132 2.9132 9.0169 9.0169 1.4643 1.4643 10.4659 10.4659 1.7327 -2.2673 -0.7673 1.7327 0.2327 0.7327 0.2327 -0.7673 0.7327 0.7327 0.2327 1.7327 -1.2673 2.2327 0.7673 -1.302 0.198 2.2673 0.2535 -0.7881 0.7119 1.7535 -0.3873 -1.0773 2.0427 2.8527 1.3873 -1.922 -0.422 2.8873 0.5656 -1.1002 0.3998 2.0656 1 8 8 8 8 8 8 8 8 8 8 8 8 5 7 7 8 10 10 12 15 16 17 18 19 21 6 8 15 16 12 17 18 19 20 21 22 20 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 707 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B30000000000000000000000000000000000000003C4081000000000000B10000001E00100000000C0CC19804300082C000008802A55650008200002400000888818804C80820328095318421086094008889C71D89808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2<I>H</I>-isoquinolin-3-ylidene)isoquinoline-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H12N2O2/c21-17-13-7-3-4-8-14(13)18(22)20-16(17)15-9-11-5-1-2-6-12(11)10-19-15/h1-10,19H,(H,20,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QAOVSAGOSGTMTM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.089877630 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H12N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)C(=C3C=C4C=CC=CC4=CN3)NC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)C(=C3C=C4C=CC=CC4=CN3)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 58.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.089877630 22 0 0 0 1 0 1 0 1 -1