12408761 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 8 7 7 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 4 4 4 5 5 5 6 6 6 7 7 8 8 10 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 9 11 16 8 16 25 10 28 29 7 9 12 11 13 9 10 11 14 23 15 24 15 26 27 17 18 19 20 30 21 31 22 32 22 33 34 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6.3301 6.3301 5.4641 4.5981 4.5981 7.1962 7.1962 5.4641 6.3301 5.4641 6.3301 8.0901 8.0901 8.9962 8.9962 4.5981 3.732 2.866 3.732 2 2.866 2 8.0829 8.0829 4.0611 9.5319 9.5319 4.5981 4.0611 2.866 4.269 1.4631 2.866 1.4631 -1 3 -1.5 0 2 0.5 1.5 0.5 -0 1.5 2 -0.0347 2.0347 0.4792 1.5208 -1 -1.5 -1 -2.5 -1.5 -3 -2.5 -0.6546 2.6546 0.31 0.1671 1.8329 2.62 1.69 -0.38 -2.81 -1.19 -3.62 -2.81 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 12 13 14 17 17 18 19 20 21 7 12 13 14 15 15 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0C819800300082C000008802A55250008200002400000888018004C80820328095318421086084008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-amino-1,4-dioxo-2-naphthyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-amino-1,4-dioxo-2-naphthalenyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-amino-1,4-dioxonaphthalen-2-yl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-amino-1,4-dioxonaphthalen-2-yl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-azanyl-1,4-bis(oxidanylidene)naphthalen-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-amino-1,4-diketo-2-naphthyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H12N2O3/c18-13-14(19-17(22)10-6-2-1-3-7-10)16(21)12-9-5-4-8-11(12)15(13)20/h1-9H,18H2,(H,19,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MVKUPOFDNCLGNM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.08479225 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H12N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)NC2=C(C(=O)C3=CC=CC=C3C2=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)NC2=C(C(=O)C3=CC=CC=C3C2=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.08479225 22 0 0 0 0 0 0 0 1 -1