53308665 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 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 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 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 24 45 26 46 6 7 33 11 12 6 8 27 28 29 30 9 10 13 31 32 11 14 12 15 16 17 18 19 20 34 21 35 22 36 23 37 24 38 25 39 22 40 23 41 42 43 26 26 44 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 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 8.1301 6.3981 4.666 4.666 5.5321 5.5321 4.666 6.3981 5.5321 3.8 5.5321 3.8 6.3981 6.426 2.9061 6.426 2.9061 7.2641 5.5321 7.3321 2 7.3321 2 7.2641 5.5321 6.3981 5.32 4.9215 5.7441 6.1426 6.6101 7.0087 4.1291 6.4188 2.9132 6.4188 2.9132 7.801 4.9951 7.8678 1.4643 7.8678 1.4643 4.9951 8.6671 5.8612 3.3623 4.3623 -1.6377 -4.6377 -0.1377 -1.1377 -2.6377 0.3623 -3.1377 -3.1377 -4.1377 -4.1377 1.3623 -2.603 -2.603 -4.6723 -4.6723 1.8623 1.8623 -3.1168 -3.1168 -4.1585 -4.1585 2.8623 2.8623 3.3623 0.4449 -0.2453 -1.7203 -1.03 -0.2203 0.47 -1.3277 -1.983 -1.983 -5.2923 -5.2923 1.5523 1.5523 -2.8048 -2.8048 -4.4706 -4.4706 3.1723 3.0523 4.6723 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 9 9 10 10 11 12 13 13 14 15 16 17 18 19 20 21 24 25 11 12 9 10 11 14 12 15 16 17 18 19 20 21 22 23 24 25 22 23 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 424 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C60C1000000000000B1FC00001E00100800000C0CC19E0430C6F2C81200A003246244008280202122200898A03EEC980926E2C2D1D384740964D011C9D80790C0F00E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[3-(acridin-9-ylamino)propyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[3-(9-acridinylamino)propyl]benzene-1,2-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[3-(acridin-9-ylamino)propyl]benzene-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[3-(acridin-9-ylamino)propyl]benzene-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[3-(acridin-9-ylamino)propyl]benzene-1,2-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[3-(acridin-9-ylamino)propyl]pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H20N2O2/c25-20-12-11-15(14-21(20)26)6-5-13-23-22-16-7-1-3-9-18(16)24-19-10-4-2-8-17(19)22/h1-4,7-12,14,25-26H,5-6,13H2,(H,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SYDKZKFYCVCESX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.152477885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H20N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCC4=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=N2)NCCCC4=CC(=C(C=C4)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.152477885 26 0 0 0 0 0 0 0 1 -1