631477 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 40 41 42 43 44 45 46 47 8 8 7 7 7 6 6 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 13 17 6 7 10 8 9 11 12 40 41 8 27 28 9 29 30 31 32 33 34 14 35 36 12 13 17 15 18 19 16 20 17 21 23 37 24 38 22 39 25 42 25 43 26 44 26 45 46 47 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 7.1962 7.1962 3.732 5.4641 5.4641 4.5981 3.732 5.4641 4.5981 2.866 6.3301 6.3301 7.1962 2.866 8.0622 8.0622 7.1962 2 3.732 8.9561 8.9561 9.8622 2 3.732 9.8622 2.866 4.1996 4.9966 3.52 3.1215 5.6762 6.0747 4.9966 4.1996 2.654 2.2554 1.4631 4.269 8.949 5.4641 4.9272 8.949 10.3979 1.4631 4.269 10.3979 2.866 -0.25 3.75 -0.25 0.75 2.75 -0.75 0.75 -0.25 1.25 -0.75 1.25 2.25 0.75 -1.75 1.25 2.25 2.75 -2.25 -2.25 0.7153 2.7847 1.2292 -3.25 -3.25 2.2708 -3.75 -1.225 -1.225 1.3326 0.6423 -0.8326 -0.1423 1.725 1.725 -0.1674 -0.8577 -1.94 -1.94 0.0954 3.37 2.44 3.4046 0.9171 -3.56 -3.56 2.5829 -4.37 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 16 18 19 20 21 22 23 24 18 19 16 20 21 23 24 22 25 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003C6081000000000000814000001E00100000000C0CC198043000834000008802A45240008200002400000888018804C80860328095319421086080008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(4-benzylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-[4-(phenylmethyl)-1-piperazinyl]naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(4-benzylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(4-benzylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-3-[4-(phenylmethyl)piperazin-1-yl]naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(4-benzylpiperazino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O2/c22-18-19(21(26)17-9-5-4-8-16(17)20(18)25)24-12-10-23(11-13-24)14-15-6-2-1-3-7-15/h1-9H,10-14,22H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JULYAQQDCUMKSG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.16337692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.16337692 26 0 0 0 0 0 0 0 1 -1