53308666 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 8 8 7 7 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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 23 22 39 24 40 5 10 25 8 9 6 7 8 12 9 13 14 15 11 26 27 18 21 16 28 17 29 19 30 20 31 19 32 20 33 22 34 35 36 23 37 24 24 38 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 7.2641 5.5321 4.666 4.666 4.666 3.8 5.5321 3.8 5.5321 5.5321 5.5321 2.9061 6.426 2.9061 6.426 2 7.3321 6.3981 2 7.3321 4.666 6.3981 4.666 5.5321 4.1291 5.7441 6.1426 2.9132 6.4188 2.9132 6.4188 1.4643 7.8678 6.935 1.4643 7.8678 4.1291 4.1291 7.801 4.9951 2.6123 3.6123 -0.8877 -3.8877 -1.8877 -2.3877 -2.3877 -3.3877 -3.3877 -0.3877 0.6123 -1.853 -1.853 -3.9223 -3.9223 -2.3668 -2.3668 1.1123 -3.4085 -3.4085 1.1123 2.1123 2.1123 2.6123 -0.5777 -0.9703 -0.28 -1.233 -1.233 -4.5423 -4.5423 -2.0548 -2.0548 0.8023 -3.7206 -3.7206 0.8023 2.4223 2.3023 3.9223 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 8 9 11 11 12 13 14 15 16 17 18 21 22 23 8 9 6 7 8 12 9 13 14 15 18 21 16 17 19 20 19 20 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 396 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B30000000000000000000000000000000000000003C60C1000000000000B1FC00001E00100800000C0CC19E0430C6F2C81200A003246244008280202122200898A03EEC980926E2C2D1D384740964C011C9D807B0D0D20E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(acridin-9-ylamino)methyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(9-acridinylamino)methyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(acridin-9-ylamino)methyl]benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(acridin-9-ylamino)methyl]benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(acridin-9-ylamino)methyl]benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(acridin-9-ylamino)methyl]pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16N2O2/c23-18-10-9-13(11-19(18)24)12-21-20-14-5-1-3-7-16(14)22-17-8-4-2-6-15(17)20/h1-11,23-24H,12H2,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MAEWUWMFQMDDOR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.121177757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCC4=CC(=C(C=C4)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCC4=CC(=C(C=C4)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.121177757 24 0 0 0 0 0 0 0 1 -1