56846688 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 48 49 8 8 7 7 6 6 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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 25 48 27 49 5 6 8 11 12 9 10 7 28 29 13 30 31 14 32 33 11 15 12 16 17 18 19 20 34 35 36 21 37 22 38 23 39 24 40 25 41 26 42 23 43 24 44 45 46 27 27 47 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 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 41 42 43 44 45 46 47 48 49 8.9962 8.9962 4.666 4.666 4.666 5.5321 5.5321 3.8 3.8 5.5321 3.8 5.5321 6.3981 3.8 2.9061 6.426 2.9061 6.426 7.2641 6.3981 2 7.3321 2 7.3321 8.1301 7.2641 8.1301 5.7441 6.1426 5.32 4.9215 3.1894 3.588 4.42 3.8 3.18 2.9132 6.4188 2.9132 6.4188 7.2641 5.8612 1.4643 7.8678 1.4643 7.8678 7.2641 9.5331 8.9962 0.9573 2.9573 -0.5427 -3.5427 -1.5427 -0.0427 0.9573 -0.0427 -2.0427 -2.0427 -3.0427 -3.0427 1.4573 0.9573 -1.508 -1.508 -3.5773 -3.5773 0.9573 2.4573 -2.0218 -2.0218 -3.0635 -3.0635 1.4573 2.9573 2.4573 -0.6253 0.065 1.5399 0.8497 0.065 -0.6253 0.9573 1.5773 0.9573 -0.888 -0.888 -4.1973 -4.1973 0.3373 2.7673 -1.7098 -1.7098 -3.3756 -3.3756 3.5773 1.2673 3.5773 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 9 9 10 10 11 12 13 13 15 16 17 18 19 20 21 22 25 26 11 12 9 10 11 15 12 16 17 18 19 20 21 22 23 24 25 26 23 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 451 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003C60C1000000000000B1FC00001E00000800000C0CC19E0432C6F3081200A003246244008280202122200898203EEC980926E2C2D1D384740964C011C9D80790D0F20E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[acridin-9-yl(ethyl)amino]ethyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[9-acridinyl(ethyl)amino]ethyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[acridin-9-yl(ethyl)amino]ethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[acridin-9-yl(ethyl)amino]ethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[acridin-9-yl(ethyl)amino]ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[acridin-9-yl(ethyl)amino]ethyl]pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22N2O2/c1-2-25(14-13-16-11-12-21(26)22(27)15-16)23-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)23/h3-12,15,26-27H,2,13-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UWSBYBNAUPCOEE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CCC1=CC(=C(C=C1)O)O)C2=C3C=CC=CC3=NC4=CC=CC=C42 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CCC1=CC(=C(C=C1)O)O)C2=C3C=CC=CC3=NC4=CC=CC=C42 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.168127949 27 0 0 0 0 0 0 0 1 -1