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Showing structure for FDB019509 (3,5,6-Trichloro-2-pyridinol)
Mrv0541 05061311262D 10 10 0 0 0 0 999 V2000 -2.3634 1.6913 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6489 0.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6489 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -0.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 0.8663 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 -1.6087 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > <DATABASE_ID> FDB019509 > <DATABASE_NAME> foodb > <SMILES> OC1=NC(Cl)=C(Cl)C=C1Cl > <INCHI_IDENTIFIER> InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) > <INCHI_KEY> WCYYAQFQZQEUEN-UHFFFAOYSA-N > <FORMULA> C5H2Cl3NO > <MOLECULAR_WEIGHT> 198.434 > <EXACT_MASS> 196.920196812 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_AVERAGE_POLARIZABILITY> 15.739227879075353 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3,5,6-trichloropyridin-2-ol > <ALOGPS_LOGP> 2.97 > <JCHEM_LOGP> 3.0787768033333327 > <ALOGPS_LOGS> -1.89 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.916579565456614 > <JCHEM_PKA_STRONGEST_BASIC> -4.8909297994083385 > <JCHEM_POLAR_SURFACE_AREA> 33.120000000000005 > <JCHEM_REFRACTIVITY> 41.6712 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.56e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 3,5,6-trichloro-2-pyridinol > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB019509 (3,5,6-Trichloro-2-pyridinol)