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Showing structure for FDB023808 (N-Acetylglutamine)
Mrv1652305201900052D 13 12 0 0 0 0 999 V2000 15.7468 -4.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4613 -2.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1758 -6.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6047 -4.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8903 -3.7456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7468 -6.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1758 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1758 -4.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4613 -5.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4613 -3.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4613 -6.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6047 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3193 -3.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > <DATABASE_ID> FDB023808 > <DATABASE_NAME> foodb > <SMILES> CC(=O)NC(CCC(N)=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13) > <INCHI_KEY> KSMRODHGGIIXDV-UHFFFAOYSA-N > <FORMULA> C7H12N2O4 > <MOLECULAR_WEIGHT> 188.1812 > <EXACT_MASS> 188.079706882 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 25 > <JCHEM_AVERAGE_POLARIZABILITY> 17.664229715952835 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-carbamoyl-2-acetamidobutanoic acid > <ALOGPS_LOGP> -2.17 > <JCHEM_LOGP> -1.9199580303333328 > <ALOGPS_LOGS> -0.93 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 15.381439356540206 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.75633472581357 > <JCHEM_PKA_STRONGEST_BASIC> -1.3808132816834044 > <JCHEM_POLAR_SURFACE_AREA> 109.49 > <JCHEM_REFRACTIVITY> 42.5537 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.19e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> N-acetyl-L-glutamine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB023808 (N-Acetylglutamine)