Mrv0541 05061305502D          

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025196

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(COC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,8H,4H2

> <INCHI_KEY>
ZNUNRMPPGAAKKR-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.11

> <EXACT_MASS>
126.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.397684120441925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2H-pyran-3-carbaldehyde

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.6135288656666666

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.949663663961962

> <JCHEM_PKA_STRONGEST_BASIC>
-4.765631080753857

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
33.176300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2H-pyran-3-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxy-2H-pyran-3-carboxaldehyde

> <CAS>
26110-68-9

$$$$