68553230 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 17 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 15 15 15 31 6 25 12 29 14 30 7 9 19 7 8 16 17 18 10 11 15 20 21 12 22 13 23 14 14 24 26 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 6 2 8 7 16 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 6.621 1.403 0.5369 2.269 3.135 2.269 3.135 2.269 4.001 1.403 3.135 1.403 3.135 2.269 4.001 1.732 3.3471 3.7456 2.5981 4.2131 4.6116 0.866 3.672 3.672 1.403 4.621 4.001 3.381 0 2.8059 7.621 3.715 4.81 1.31 0.31 5.81 4.31 4.81 3.31 6.31 2.81 2.81 1.81 1.81 1.31 7.31 4 4.2274 4.9177 6.12 5.7274 6.4177 3.12 3.12 1.5 5.43 7.31 7.93 7.31 1.62 0 3.715 6 8 8 8 8 8 8 6 8 8 10 11 12 13 2 10 11 12 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 165 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 5 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 00000371E0723000040000000000000000000000000000000000300000000000000000010000001E00100800000C14E19806320682C002008002204200000200002020000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1S)-2-(ethylamino)-1-hydroxy-ethyl]benzene-1,2-diol;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1S)-2-(ethylamino)-1-hydroxyethyl]benzene-1,2-diol;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1<I>S</I>)-2-(ethylamino)-1-hydroxyethyl]benzene-1,2-diol;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1S)-2-(ethylamino)-1-hydroxyethyl]benzene-1,2-diol;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1S)-2-(ethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1S)-2-(ethylamino)-1-hydroxy-ethyl]pyrocatechol;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H15NO3.ClH/c1-2-11-6-10(14)7-3-4-8(12)9(13)5-7;/h3-5,10-14H,2,6H2,1H3;1H/t10-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JNQPGUGRMBWONQ-HNCPQSOCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 233.0818711 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H16ClNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 233.69 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNCC(C1=CC(=C(C=C1)O)O)O.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC[C@H](C1=CC(=C(C=C1)O)O)O.Cl 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 2021.05.07 233.0818711 15 1 1 0 0 0 0 0 2 -1