Mrv2104 06072104332D          

 14 14  0  0  0  0            999 V2000
   -0.0884    5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    3.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    3.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    6.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001835

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CCCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8,12H,1-4H2,(H,13,14)

> <INCHI_KEY>
YSSJQFONKASLKM-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.23

> <EXACT_MASS>
194.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998044884468472

> <JCHEM_AVERAGE_POLARIZABILITY>
21.113520347736145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-hydroxyphenyl)pentanoic acid

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.6411347786666663

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.306941988176213

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.389895902988304

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4407907499955925

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
53.1495

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-hydroxyphenyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$