Mrv1652305261923582D          

 12 12  0  0  0  0            999 V2000
   25.6078   -6.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -3.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7512   -4.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3223   -5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3223   -4.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -7.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3223   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8933   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3223   -8.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8933   -8.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -8.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022919

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

> <INCHI_KEY>
BUSOTUQRURCMCM-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.960164235483198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenoxypropanoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.530570595

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.21496881918698

> <JCHEM_PKA_STRONGEST_BASIC>
-4.842589846040489

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
43.3052

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-phenoxypropionic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022919

> <GENERIC_NAME>
3-Phenoxypropionic acid

$$$$