Mrv2104 06072104293D          

 16 16  0  0  0  0            999 V2000
    2.2041    3.2571    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    2.8152    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.0108    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    1.6484   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    2.0904   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    2.8947   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    3.3367   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    4.1410    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    4.5829    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    5.3873    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    5.8292    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.8441   -0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    3.1775    0.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    6.6336    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    7.0690   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708    6.8555    0.8080 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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  2 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001380

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O4/c13-10-6-9(7-11(14)8-10)4-2-1-3-5-12(15)16/h6-8,13-14H,1-5H2,(H,15,16)

> <INCHI_KEY>
HWTXVJSKWWSVDJ-UHFFFAOYSA-N

> <FORMULA>
C12H16O4

> <MOLECULAR_WEIGHT>
224.256

> <EXACT_MASS>
224.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0036813781820548

> <JCHEM_AVERAGE_POLARIZABILITY>
24.12504140291094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3,5-dihydroxyphenyl)hexanoic acid

> <JCHEM_LOGP>
2.782138122

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.35903497482011

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9930505466693

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057929352898

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
59.7314

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-(3,5-dihydroxyphenyl)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$