Mrv1572004221606452D          

  8  8  0  0  0  0            999 V2000
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020485

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(O)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H

> <INCHI_KEY>
PWEBUXCTKOWPCW-UHFFFAOYSA-N

> <FORMULA>
C4H2O4

> <MOLECULAR_WEIGHT>
114.056

> <EXACT_MASS>
113.995308544

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
9.12356826471437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydroxycyclobut-3-ene-1,2-dione

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.23603878933333328

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.170278643627585

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.263893978094929

> <JCHEM_PKA_STRONGEST_BASIC>
-5.294162253877851

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
24.7952

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
squaric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Cyclobutene-1,2-dione,3,4-dihydroxy-

> <CAS>
2892-51-5

$$$$