Mrv0541 02241221512D          

 17 15  0  0  0  0            999 V2000
   -2.2582    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006205

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)O.CC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O6.C3H8O/c1-4(8)2-7(13,6(11)12)3-5(9)10;1-3(2)4/h13H,2-3H2,1H3,(H,9,10)(H,11,12);3-4H,1-2H3

> <INCHI_KEY>
XBLJCYOUYPSETL-UHFFFAOYSA-N

> <FORMULA>
C10H18O7

> <MOLECULAR_WEIGHT>
250.2457

> <EXACT_MASS>
250.10525293

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.53042280831712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-(2-oxopropyl)butanedioic acid; propan-2-ol

> <JCHEM_LOGP>
-0.9930619293333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.237541786749926

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3158959983416976

> <JCHEM_PKA_STRONGEST_BASIC>
-4.14841483295032

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
39.175

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-(2-oxopropyl)butanedioic acid; isopropyl alcohol

> <JCHEM_VEBER_RULE>
0

> <NAME>
ISOPROPYL CITRATE

> <CAS>
39413-05-3

$$$$