70685922 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 8 8 7 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 2 3 3 3 4 4 5 5 6 6 6 7 7 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 8 9 4 10 23 5 8 9 11 7 8 13 9 14 12 24 25 15 16 19 26 27 17 28 18 29 20 30 21 31 18 32 33 34 35 36 22 37 22 38 39 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 5.4641 5.4641 3.732 4.5981 4.5981 6.3301 6.3301 5.4641 5.4641 3.732 3.732 2.866 7.2241 7.2241 2.866 3.732 8.1301 8.1301 2.866 2 2.866 2 3.1951 4.3426 3.9441 2.2554 2.654 7.2169 7.2169 2.866 4.269 8.6659 8.6659 3.486 2.866 2.246 1.4631 2.866 1.4631 1.5 -2.5 0.5 -0 -1 -0 -1 0.5 -1.5 1.5 -1.5 2 0.5347 -1.5347 -1 -2.5 0.0208 -1.0208 3 -1.5 -3 -2.5 0.19 1.3923 2.0826 2.1077 1.4174 1.1546 -2.1546 -0.38 -2.81 0.3329 -1.3329 3 3.62 3 -1.19 -3.62 -2.81 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 11 11 13 14 15 16 17 20 21 7 13 14 15 16 17 18 20 21 18 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 474 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0CC19804320082C000008802A45240000200002400000888818800C80820328095318421002090008889C71989C08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-3-(propylamino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-3-(propylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-3-(propylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-3-(propylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-3-(propylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-3-(propylamino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17NO2/c1-2-12-20-17-16(13-8-4-3-5-9-13)18(21)14-10-6-7-11-15(14)19(17)22/h3-11,20H,2,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZCZOWDOKVRIMHL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.125928785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)C3=CC=CC=C3 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 2021.10.14 291.125928785 22 0 0 0 0 0 0 0 1 -1