Mrv1572004191601142D          

 13 14  0  0  0  0            999 V2000
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -1.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004206

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1C2CCC(O2)C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
GXEKYRXVRROBEV-UHFFFAOYSA-N

> <FORMULA>
C8H10O5

> <MOLECULAR_WEIGHT>
186.163

> <EXACT_MASS>
186.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.619931712129485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-0.18701754500000012

> <ALOGPS_LOGS>
0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.547862208294876

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5039751421013547

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1780619778746875

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
39.606700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
endothal

> <JCHEM_VEBER_RULE>
0

> <NAME>
Endothall

> <CAS>
145-73-3

> <SYNONYMS>
7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid; Endothal

$$$$