3779 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 5 29 13 31 15 32 6 7 20 6 8 16 17 18 9 10 19 11 12 21 22 23 24 25 26 13 27 14 28 15 15 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 5 1 6 8 16 3 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 3.403 2.5369 4.269 5.135 4.269 5.135 6.001 4.269 6.001 6.8671 3.403 5.135 3.403 5.135 4.269 4.269 5.3471 5.7456 5.4641 4.5981 6.621 6.001 5.381 6.5571 7.404 7.1771 2.866 5.672 3.403 5.672 2 4.8059 1.155 -2.345 -3.345 2.155 0.655 1.155 2.655 -0.345 3.655 2.155 -0.845 -0.845 -1.845 -1.845 -2.345 1.275 0.5724 1.2627 2.965 2.465 3.655 4.275 3.655 1.6181 1.845 2.6919 -0.535 -0.535 1.775 -2.155 -2.035 -3.655 3 8 8 8 8 8 8 5 8 8 11 12 13 14 1 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 187 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C3CE19806320682C002008002204200000200002020000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JWZZKOKVBUJMES-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.12084340 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H17NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCC(C1=CC(=C(C=C1)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCC(C1=CC(=C(C=C1)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.12084340 15 1 0 1 0 0 0 0 1 -1