24993923 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 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 6 26 13 31 15 32 5 9 18 6 8 16 7 17 10 11 19 20 21 12 22 23 13 24 14 25 27 28 29 15 15 30 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 1 1 1 2 1 1 5 4 6 8 16 3 1 6 1 7 5 17 2 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 5.135 4.269 4.269 6.001 6.001 3.403 5.135 6.001 3.403 5.135 4.269 5.672 4.269 4.5981 5.691 6.538 6.311 6.2131 6.6116 2.866 5.672 3.403 6.621 6.001 5.381 5.672 2 4.8059 1.155 -2.345 -3.345 2.155 1.155 0.655 -0.345 0.655 2.655 -0.845 -0.845 3.655 -1.845 -1.845 -2.345 1.465 1.275 2.465 0.1181 0.345 1.1919 2.0724 2.7627 -0.535 -0.535 1.775 3.655 4.275 3.655 -2.155 -2.035 -3.655 3 6 8 8 8 8 8 8 5 6 7 7 10 11 13 14 8 1 10 11 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 189 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 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 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C3CE19806320682C002008002204200000200002020000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1S)-2-(ethylamino)-1-hydroxy-propyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1S)-2-(ethylamino)-1-hydroxypropyl]benzene-1,2-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1<I>S</I>)-2-(ethylamino)-1-hydroxypropyl]benzene-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1S)-2-(ethylamino)-1-hydroxypropyl]benzene-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1S)-2-(ethylamino)-1-oxidanyl-propyl]benzene-1,2-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1S)-2-(ethylamino)-1-hydroxy-propyl]pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H17NO3/c1-3-12-7(2)11(15)8-4-5-9(13)10(14)6-8/h4-7,11-15H,3H2,1-2H3/t7?,11-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OHDICGSRVLBVLC-PLNQYNMKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 211.12084340 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H17NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 211.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(C)C(C1=CC(=C(C=C1)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(C)[C@H](C1=CC(=C(C=C1)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 211.12084340 15 2 1 1 0 0 0 0 1 -1