7316334 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 24 23 43 25 44 5 10 28 8 9 31 6 7 8 12 9 13 15 16 11 26 27 14 29 30 17 32 18 33 21 22 19 34 20 35 19 36 20 37 38 39 23 40 24 41 25 25 42 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 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 41 42 43 44 7.2641 8.9962 4.666 4.666 4.666 5.5321 3.8 5.5321 3.8 5.5321 5.5321 6.426 2.9061 6.3981 6.426 2.9061 7.3321 2 7.3321 2 6.3981 7.2641 7.2641 8.1301 8.1301 5.7441 6.1426 4.1291 5.32 4.9215 4.666 6.4188 2.9132 6.4188 2.9132 7.8678 1.4643 7.8678 1.4643 5.8612 7.2641 8.6671 6.7272 9.5331 3.905 2.905 -0.595 -3.595 -1.595 -2.095 -2.095 -3.095 -3.095 -0.095 0.905 -1.5603 -1.5603 1.405 -3.6297 -3.6297 -2.0742 -2.0742 -3.1158 -3.1158 2.405 0.905 2.905 1.405 2.405 -0.6776 0.0127 -0.285 1.4876 0.7973 -4.215 -0.9404 -0.9404 -4.2496 -4.2496 -1.7621 -1.7621 -3.4279 -3.4279 2.715 0.285 1.095 4.215 2.595 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 12 13 14 14 15 16 17 18 21 22 23 24 8 9 6 7 8 12 9 13 15 16 17 18 21 22 19 20 19 20 23 24 25 25 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C60C1000000000000B1FC00001E00100800000C0CC19E0430C6F2C99200A003246244008280202122200899A03EEC980926E2C2D1D384740964D011C9D80790D0F20E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(9-acridin-10-iumylamino)ethyl]benzene-1,2-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(acridin-10-ium-9-ylamino)ethyl]pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H18N2O2/c24-19-10-9-14(13-20(19)25)11-12-22-21-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)21/h1-10,13,24-25H,11-12H2,(H,22,23)/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 STUOPEPXUXASBM-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.144652853 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H19N2O2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NCCC4=CC(=C(C=C4)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NCCC4=CC(=C(C=C4)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.144652853 25 0 0 0 0 0 0 0 1 -1