Mrv2104 03162314222D          

 16 17  0  0  1  0            999 V2000
   -2.0326   -1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   -1.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -0.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    1.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    0.6508    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
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002776

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CC2CCC(=O)O2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-15-11-7-8(2-4-10(11)13)6-9-3-5-12(14)16-9/h2,4,7,9,13H,3,5-6H2,1H3

> <INCHI_KEY>
GCIFEQYZDROELP-UHFFFAOYSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.24

> <EXACT_MASS>
222.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2817043082972114e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
22.611534881145534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_LOGP>
1.7612161106666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.943931319237853

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889146538856179

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
57.79000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$