 
  Mrv0541 02231220552D          
 
 10  9  0  0  1  0            999 V2000
   13.0350   -9.4528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6164  -10.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7518   -9.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3184   -9.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4424  -10.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0275  -10.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7902  -10.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4571   -9.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442   -8.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6053   -9.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000549

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1

> <INCHI_KEY>
VUQLHQFKACOHNZ-LURJTMIESA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.1412

> <EXACT_MASS>
146.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.724786441984463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-ethyl-2-hydroxy-3-oxobutanoic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
0.23863807466666656

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.228646628694571

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.602709116384785

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6693092913361545

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
33.114399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-ethyl-2-hydroxy-3-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
