Mrv2104 06072104292D          

 13 13  0  0  0  0            999 V2000
10000.346510000.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0613 9999.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.776110000.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4888 9999.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.776110001.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.346510001.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.491110000.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6337 9999.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.919210000.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2047 9999.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2046 9999.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9191 9998.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6337 9999.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10  7  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001331

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

> <INCHI_KEY>
KHTAGVZHYUZYMF-UHFFFAOYNA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.175

> <EXACT_MASS>
182.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0034053902659081

> <JCHEM_AVERAGE_POLARIZABILITY>
17.728163531508706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.677093841666667

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.366546387463833

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9429308279967894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1637676884793557

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
45.30900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mhpha

> <JCHEM_VEBER_RULE>
0

$$$$