3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid
  Mrv2104 06072104282D          

 15 15  0  0  0  0            999 V2000
   -1.0607   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -0.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001069

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(C=C1)C(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H12O5/c1-15-9-3-2-6(4-8(9)12)7(11)5-10(13)14/h2-4,7,11-12H,5H2,1H3,(H,13,14)

> <INCHI_KEY>
JEXBTMWMYGBBHO-UHFFFAOYNA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.201

> <EXACT_MASS>
212.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0010363947321157

> <JCHEM_AVERAGE_POLARIZABILITY>
20.7289499905161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.5194225760000002

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.798919825298302

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.740561928358517

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15899834360521

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
51.772200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$