Mrv2104 06072104292D          

 13 13  0  0  0  0            999 V2000
   -0.2230    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -0.4124    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001381

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)

> <INCHI_KEY>
ITPFIKQWNDGDLG-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.175

> <EXACT_MASS>
182.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0061172269732257

> <JCHEM_AVERAGE_POLARIZABILITY>
17.891032264898218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,5-dihydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
1.448432127

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.195575225809243

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.817707159108314

> <JCHEM_PKA_STRONGEST_BASIC>
-5.670873250005126

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
45.9284

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,5-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$