Mrv2104 06072104282D          

 15 15  0  0  0  0            999 V2000
   -3.3358   -0.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    1.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -1.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001061

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CCCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)

> <INCHI_KEY>
KTDWBJGUMIZRHU-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.229

> <EXACT_MASS>
210.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0019206352027434

> <JCHEM_AVERAGE_POLARIZABILITY>
21.99451448407269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,4-dihydroxyphenyl)pentanoic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.337569457

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.515682065753218

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.05045006519918

> <JCHEM_PKA_STRONGEST_BASIC>
-6.249138264740745

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
55.130400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,4-dihydroxyphenyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$