Mrv1652306242019402D          

  7  6  0  0  0  0            999 V2000
10000.0234 9999.7990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.308710000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.738110000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0234 9998.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5940 9999.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.308710001.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4559 9999.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00337

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
DBXBTMSZEOQQDU-VKHMYHEASA-N

> <FORMULA>
C4H8O3

> <MOLECULAR_WEIGHT>
104.1045

> <EXACT_MASS>
104.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.981369504774722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-methylpropanoic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.26059474566666674

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.518589741896943

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.365338407814565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6927927583619056

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
23.6198

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-3-hydroxyisobutyric acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00337

> <GENERIC_NAME>
(S)-3-Hydroxyisobutyric acid

> <SYNONYMS>
(S)-3-Hydroxyisobutyric acid; 2-methyl-L-(+)-Hydracrylate; 2-methyl-L-(+)-Hydracrylic acid; 3-hydroxy-2-methyl-(S)-Propanoate; 3-hydroxy-2-methyl-(S)-Propanoic acid; 3-Hydroxy-2-methylpropanoate; 3-Hydroxy-2-methylpropanoic acid; 3-hydroxy-isobutyrate; 3-Hydroxyisobutyrate; 3-Hydroxyisobutyric acid

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