Mrv0541 02241217252D          

  9  9  0  0  0  0            999 V2000
    1.2783   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011190

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)C1=C(O)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3

> <INCHI_KEY>
HPIGCVXMBGOWTF-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.11

> <EXACT_MASS>
126.031694058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.783012985925938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-hydroxyfuran-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.9375746570000001

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.19636646858229

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.08133277944003

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4373248799376026

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
30.8326

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isomaltol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011190

> <GENERIC_NAME>
Isomaltol

$$$$