Mrv2104 12212308502D          

 15 16  0  0  1  0            999 V2000
   14.9595  -12.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6274  -12.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2137  -13.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2944  -12.8196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0388  -13.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7282  -14.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0792  -12.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6918  -13.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1208  -13.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1208  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4063  -12.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4063  -14.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6918  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8353  -12.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8353  -14.3554    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
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001993

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2/t8-/m1/s1

> <INCHI_KEY>
ZNXXWTPQHVLMQT-MRVPVSSYSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.213

> <EXACT_MASS>
208.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.202104003150896e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
20.719754856035856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-[(3,4-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>
12.73403802973936

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.284113130939318

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289147264805463

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
53.30770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$