DHY
  Mrv2104 06072104232D          

 12 12  0  0  0  0            999 V2000
    0.4407   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    1.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    1.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000527

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

> <INCHI_KEY>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.148

> <EXACT_MASS>
168.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.004658751840038

> <JCHEM_AVERAGE_POLARIZABILITY>
15.708406862574998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.0038634619999998

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.293556894434504

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6084358670447667

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289422625216583

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
41.3274

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4 dihydroxyphenylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$