Mrv1652309272007462D          

 11 11  0  0  0  0            999 V2000
 9969.4118 9968.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9972.2656 9970.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.9778 9970.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.2656 9971.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9971.5548 9970.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.8402 9970.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.1256 9970.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.1256 9969.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.8400 9968.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.5548 9969.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.8400 9967.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1  8  1  0  0  0  0
  5  2  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006403

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3

> <INCHI_KEY>
UCQUAMAQHHEXGD-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.9095791168909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,4-dihydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.9237626913333332

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.881399031285964

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.904930960736849

> <JCHEM_PKA_STRONGEST_BASIC>
-6.326517247037356

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
40.42260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',4'-dihydroxyacetophenone

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006403

> <GENERIC_NAME>
Pungenol

$$$$