Mrv0541 02241214282D          

 12 12  0  0  0  0            999 V2000
   -0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  1  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  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023337

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C(C=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-4,10-11H,1H3

> <INCHI_KEY>
UAFQVVYJCLAIGY-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.757983854526794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-4-methoxybenzaldehyde

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.920946251666667

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.588844613942491

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.199724438628456

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8410287435249275

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
43.067

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-4-methoxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,5-Dihydroxy-4-methoxybenzaldehyde

> <CAS>
29865-85-8

$$$$