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Showing structure for FDB023135 (Nicotinuric acid)
Mrv1652303262019362D 13 13 0 0 0 0 999 V2000 2.5006 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 M END > <DATABASE_ID> FDB023135 > <DATABASE_NAME> foodb > <SMILES> OC(=O)CNC(=O)C1=CN=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) > <INCHI_KEY> ZBSGKPYXQINNGF-UHFFFAOYSA-N > <FORMULA> C8H8N2O3 > <MOLECULAR_WEIGHT> 180.1607 > <EXACT_MASS> 180.053492132 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 21 > <JCHEM_AVERAGE_POLARIZABILITY> 16.928535256595644 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(pyridin-3-yl)formamido]acetic acid > <ALOGPS_LOGP> -0.23 > <JCHEM_LOGP> -1.4619292061489206 > <ALOGPS_LOGS> -1.60 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.920864763325042 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.9431722902833104 > <JCHEM_PKA_STRONGEST_BASIC> 3.7257917456440506 > <JCHEM_POLAR_SURFACE_AREA> 79.28999999999999 > <JCHEM_REFRACTIVITY> 43.960800000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.49e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> nicotinuric acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB023135 (Nicotinuric acid)