6094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 6 7 8 8 9 10 10 10 11 11 11 6 21 8 22 7 9 5 6 10 8 9 7 11 12 13 14 15 16 17 18 19 20 1 1 1 1 2 1 1 2 1 1 2 1 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 4.269 2.5369 5.135 3.403 3.403 4.269 5.135 2.5369 4.269 2.5369 6.001 2.3249 1.9264 4.269 2.8469 2 2.2269 6.311 6.538 5.691 4.8059 2 2 -2 -0.5 0.5 -0.5 1 0.5 -1 -1 1 1 -0.4174 -1.1077 -1.62 1.5369 1.31 0.4631 0.4631 1.31 1.5369 2.31 -2.31 8 8 8 8 8 8 3 3 4 4 5 6 7 9 5 6 9 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07230000000000000000000000000000000000000002C0000000000000000018000001E00000800000C0CE19E062E8692081200A0031467440482802031602000D8203D4C980A3662D2919384700866C011D8D807F050030E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(hydroxymethyl)-2,4-dimethyl-pyridin-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(hydroxymethyl)-2,4-dimethyl-3-pyridinol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(hydroxymethyl)-2,4-dimethyl-pyridin-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dimethyl-5-methylol-pyridin-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KKOWAYISKWGDBG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 153.078978594 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H11NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 153.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=NC=C1CO)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=NC=C1CO)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 153.078978594 11 0 0 0 0 0 0 0 1 -1