5814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 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 9 9 10 11 11 5 19 10 22 12 23 7 20 21 6 7 13 8 9 14 15 10 16 11 17 12 12 18 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 5 1 6 7 13 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 3.403 2.5369 4.269 5.135 4.269 4.269 5.135 3.403 5.135 3.403 5.135 4.269 4.269 5.3471 5.7456 2.866 5.672 5.672 3.403 5.672 4.5981 2 4.8059 1.75 -1.75 -2.75 2.75 1.25 0.25 1.75 -0.25 -0.25 -1.25 -1.25 -1.75 1.87 1.1674 1.8577 0.06 0.06 -1.56 2.37 3.06 3.06 -1.44 -3.06 6 8 8 8 8 8 8 5 6 6 8 9 10 11 1 8 9 10 11 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 142 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C14E198063006804002008002204200000200002020000888800688880B362282911380700124D011099807D0F0B40E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(1S)-2-amino-1-hydroxy-ethyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(1S)-2-azanyl-1-oxidanyl-ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(1S)-2-amino-1-hydroxy-ethyl]pyrocatechol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SFLSHLFXELFNJZ-MRVPVSSYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 169.073893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H11NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 169.17784 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1C(CN)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1[C@@H](CN)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 86.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 169.073893 12 1 1 0 0 0 0 0 1 10