253688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 7 8 9 10 11 11 12 12 13 7 8 6 13 9 18 19 6 8 11 7 9 10 10 14 12 15 13 16 17 2 2 1 2 1 1 1 2 1 1 1 1 1 2 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 4.269 4.269 6.029 2.5369 5.135 5.135 4.269 4.269 3.403 3.403 6.029 6.935 6.935 2.866 6.0218 7.4708 7.4708 2 2.5369 -2 2 -1.0347 -1 0.5 -0.5 -1 1 -0.5 0.5 1.0347 0.5208 -0.5208 0.81 1.6546 0.8329 -0.8329 -0.69 -1.62 8 8 8 8 8 8 3 3 5 5 11 12 6 13 6 11 12 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 296 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371807330000000000000000000000000000000000000002C4000000000000000818000001E00100000000C0CC19E043C8092481000A803B477440082802037022008D821B864D80820FAC0D5B1842188608000C8C9C71989000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-aminoquinoline-5,8-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-aminoquinoline-5,8-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-aminoquinoline-5,8-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-aminoquinoline-5,8-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-azanylquinoline-5,8-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-aminoquinoline-5,8-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H6N2O2/c10-6-4-7(12)5-2-1-3-11-8(5)9(6)13/h1-4H,10H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QHJBNEFEIDZZCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 174.042927438 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H6N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 174.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=O)C(=CC2=O)N)N=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=O)C(=CC2=O)N)N=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 73 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 174.042927438 13 0 0 0 0 0 0 0 1 -1