Mrv2104 06072104332D          

 16 16  0  0  0  0            999 V2000
    8.4784   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3350   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001836

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O5/c12-8-5-7(6-9(13)11(8)16)3-1-2-4-10(14)15/h5-6,12-13,16H,1-4H2,(H,14,15)

> <INCHI_KEY>
MASHJJSDLKLZLA-UHFFFAOYSA-N

> <FORMULA>
C11H14O5

> <MOLECULAR_WEIGHT>
226.228

> <EXACT_MASS>
226.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0061391214534599

> <JCHEM_AVERAGE_POLARIZABILITY>
22.88337031753838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
2.0340041353333334

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.169324015368561

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7728375276477473

> <JCHEM_PKA_STRONGEST_BASIC>
-5.99711430726334

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
57.1113

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$