Mrv2104 03132315232D          

 13 13  0  0  0  0            999 V2000
   -0.3571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  2  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
 12  4  2  0  0  0  0
 10 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002708

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+

> <INCHI_KEY>
SIUKXCMDYPYCLH-SNAWJCMRSA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.159

> <EXACT_MASS>
180.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.00520449464036

> <JCHEM_AVERAGE_POLARIZABILITY>
17.206795211569627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.5289556166666665

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.25692938503314

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.482416775205874

> <JCHEM_PKA_STRONGEST_BASIC>
-6.301002878847683

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
47.0217

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxycinnamic acid

> <JCHEM_VEBER_RULE>
0

$$$$