Mrv2104 01192415262D          

 15 15  0  0  0  0            999 V2000
    1.1692   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    3.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    3.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -0.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  6 13  1  0  0  0  0
  3 15  2  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001793

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H10O5/c1-5(9(12)13)6-2-3-7(10(14)15)8(11)4-6/h2-5,11H,1H3,(H,12,13)(H,14,15)

> <INCHI_KEY>
GEEHXFLAKPWXJJ-UHFFFAOYNA-N

> <FORMULA>
C10H10O5

> <MOLECULAR_WEIGHT>
210.185

> <EXACT_MASS>
210.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002183141847479124

> <JCHEM_AVERAGE_POLARIZABILITY>
19.906925537349895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1-carboxyethyl)-2-hydroxybenzoic acid

> <JCHEM_LOGP>
2.15799797

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.927972881517404

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.689858297991086

> <JCHEM_PKA_STRONGEST_BASIC>
-6.297057162672694

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
51.1772

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(1-carboxyethyl)-2-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$