L-Malic acid.mol
  Mrv1652305271900182D          

  9  8  0  0  0  0            999 V2000
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 O   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
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  6  0  0  0
M  END
> <DATABASE_ID>
YMDB00280

> <DATABASE_NAME>
YMDB

> <SMILES>
O[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <INCHI_KEY>
BJEPYKJPYRNKOW-REOHCLBHSA-N

> <FORMULA>
C4H6O5

> <MOLECULAR_WEIGHT>
134.0874

> <EXACT_MASS>
134.021523302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.926274075509982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.1136414279999998

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.127730317344291

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1983571934669475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.913035238851454

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
24.8752

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-malic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00280

> <GENERIC_NAME>
(S)-Malic acid

> <SYNONYMS>
(-)-(S)-Malate; (-)-(S)-Malic acid; (-)-Hydroxysuccinate; (-)-Hydroxysuccinic acid; (-)-L-Malic acid; (-)-Malic acid; (2S)-2-Hydroxybutanedioate; (2S)-2-Hydroxybutanedioic acid; (S)-(-)-Hydroxysuccinate; (S)-(-)-Hydroxysuccinic acid; (S)-hydroxy-Butanedioate; (S)-hydroxy-Butanedioic acid; (S)-Hydroxybutanedioate; (S)-Hydroxybutanedioic acid; (s)-malate; Apple acid; Butanedioic acid, hydroxy-, (S)-; L-(-)-Malic acid; l-2-hydroxybutanedioic acid; l-apple acid; L-Hydroxybutanedioate; L-Hydroxybutanedioic acid; L-Hydroxysuccinate; L-Hydroxysuccinic acid; L-Malate; L-malic acid; malate; Malic acid; MLT; S-(-)-Malate; S-(-)-Malic acid; S-2-Hydroxybutanedioate; S-2-Hydroxybutanedioic acid

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