
  Mrv0541 02231218272D          

 12 12  0  0  0  0            999 V2000
   16.6363  -14.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0653  -13.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9218  -16.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3508  -17.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3508  -14.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0653  -14.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6363  -16.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3508  -16.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3508  -15.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6363  -15.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0653  -16.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0653  -15.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000131

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC(O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2

> <INCHI_KEY>
MTVWFVDWRVYDOR-UHFFFAOYSA-N

> <FORMULA>
C8H10O4

> <MOLECULAR_WEIGHT>
170.1626

> <EXACT_MASS>
170.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.570604001863344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1,2-dihydroxyethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.031569536666667

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.628439948439574

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20999409215474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9774649407240963

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
42.79820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxyphenylglycol

> <JCHEM_VEBER_RULE>
0

$$$$
