1054 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 5 5 5 6 6 7 8 9 9 10 10 11 12 12 12 7 21 9 22 10 23 8 11 6 7 9 10 11 8 12 13 14 15 16 17 18 19 20 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 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 2.5369 5.135 6.8671 4.269 4.269 5.135 3.403 3.403 4.269 6.001 5.135 2.5369 4.0569 3.6584 6.3996 5.6025 5.672 2.2269 2 2.8469 2 5.135 7.404 -0.06 1.44 -0.56 -2.06 -0.06 -0.56 -0.56 -1.56 0.94 -0.06 -1.56 -2.06 1.5226 0.8323 0.4149 0.4149 -1.87 -1.5231 -2.37 -2.5969 -0.37 2.06 -0.25 8 8 8 8 8 8 4 4 5 5 6 7 8 11 6 7 11 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 142 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 3 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 00000371C07230000000000000000000000000000000000000002C0000000000000000018000001E00000800000C0CE19E062E8692081200A0031467440482802031602000D8203D4C980A3762D2919384700867C011D8D807F050030E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4,5-dimethylol-pyridin-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LXNHXLLTXMVWPM-UHFFFAOYSA-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 2021.10.14 169.07389321 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H11NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 169.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(C(=C1O)CO)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(C(=C1O)CO)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 169.07389321 12 0 0 0 0 0 0 0 1 3