164739 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 8 8 8 7 6 6 6 6 6 6 6 6 6 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 10 10 11 12 12 5 24 11 25 13 26 6 21 22 6 7 14 8 15 9 10 16 17 18 11 19 12 20 13 13 23 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 5 1 6 7 14 1 1 6 4 8 5 15 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 3.403 2.5369 4.269 5.135 4.269 5.135 4.269 6.001 3.403 5.135 3.403 5.135 4.269 4.269 5.672 5.691 6.538 6.311 2.866 5.672 5.672 4.5981 5.672 3.403 2 4.8059 1.75 -1.75 -2.75 2.75 1.25 1.75 0.25 1.25 -0.25 -0.25 -1.25 -1.25 -1.75 1.87 2.06 0.7131 0.94 1.7869 0.06 0.06 3.06 3.06 -1.56 2.37 -1.44 -3.06 5 5 8 8 8 8 8 8 5 6 7 7 9 10 11 12 1 4 9 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 165 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C3CE198063206804002008002204200000200002020000888800688880B362282911380700124D011099807D0F0B50E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1R,2S)-2-amino-1-hydroxy-propyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1R,2S)-2-amino-1-hydroxypropyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1<I>R</I>,2<I>S</I>)-2-amino-1-hydroxypropyl]benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1R,2S)-2-amino-1-hydroxypropyl]benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1R,2S)-2-azanyl-1-oxidanyl-propyl]benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1R,2S)-2-amino-1-hydroxy-propyl]pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GEFQWZLICWMTKF-CDUCUWFYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 183.08954328 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H13NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 183.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(C1=CC(=C(C=C1)O)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 183.08954328 13 2 2 0 0 0 0 0 1 -1