Mrv2104 03092211542D          

  9  9  0  0  0  0            999 V2000
    2.5475   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -4.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -2.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079   -4.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -4.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002315

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1OC(C)=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3

> <INCHI_KEY>
INAXVXBDKKUCGI-UHFFFAOYNA-N

> <FORMULA>
C6H8O3

> <MOLECULAR_WEIGHT>
128.127

> <EXACT_MASS>
128.047344118

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008753725622697807

> <JCHEM_AVERAGE_POLARIZABILITY>
12.504346632604395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.20876269400000025

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.425403321011919

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.684746604813384

> <JCHEM_PKA_STRONGEST_BASIC>
-4.325980311633707

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
33.292699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furaneol

> <JCHEM_VEBER_RULE>
0

$$$$