464135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 8 9 10 10 11 11 12 12 13 14 14 14 7 8 6 14 18 5 7 10 8 11 7 9 9 15 12 16 13 17 13 19 20 21 22 23 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 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 4.5981 4.5981 2.866 5.4641 5.4641 3.732 4.5981 4.5981 3.732 6.358 6.358 7.2641 7.2641 2 3.1951 6.3509 6.3509 2.866 7.7998 7.7998 2.31 1.4631 1.69 -2 2 -1 -0.5 0.5 -0.5 -1 1 0.5 -1.0347 1.0347 -0.5208 0.5208 -0.5 0.81 -1.6546 1.6546 -1.62 -0.8329 0.8329 0.0369 -0.19 -1.0369 8 8 8 8 8 8 4 4 5 10 11 12 5 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 306 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000000000000304000000000000000810000001E00100000000C0C819804320082C000008802A45240000200002402000888818800C80820328095318421002080000889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(methylamino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(methylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(methylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(methylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(methylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(methylamino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H9NO2/c1-12-9-6-10(13)7-4-2-3-5-8(7)11(9)14/h2-6,12H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FEWFXZPGPSWQJK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 187.063328530 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H9NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 187.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=CC(=O)C2=CC=CC=C2C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=CC(=O)C2=CC=CC=C2C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 187.063328530 14 0 0 0 0 0 0 0 1 -1