Mrv2104 12212309442D          

 15 16  0  0  1  0            999 V2000
   14.9595  -13.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6274  -12.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2137  -13.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2944  -13.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0388  -13.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7282  -14.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0792  -12.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6918  -13.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1208  -13.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1208  -14.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4063  -12.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4063  -14.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6918  -14.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8353  -12.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4062  -15.4328    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  6  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11  8  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002235

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(C[C@H]2CCC(=O)O2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2/t10-/m1/s1

> <INCHI_KEY>
WAKFBGOXOFLZLZ-SNVBAGLBSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.213

> <EXACT_MASS>
208.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006908659098320052

> <JCHEM_AVERAGE_POLARIZABILITY>
20.744345855527165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one

> <JCHEM_LOGP>
1.6153220546666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.648682442384866

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.18696934572943

> <JCHEM_PKA_STRONGEST_BASIC>
-5.671178184662789

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
53.3077

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$