Mrv2104 06072104242D          

 11 11  0  0  0  0            999 V2000
   -0.3576    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000612

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(C=O)=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H

> <INCHI_KEY>
RGZHEOWNTDJLAQ-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.121

> <EXACT_MASS>
154.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5214199323021854

> <JCHEM_AVERAGE_POLARIZABILITY>
13.77161479082542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxybenzaldehyde

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.7750521956666666

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.509345321279735

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.962812589931787

> <JCHEM_PKA_STRONGEST_BASIC>
-6.032416396166855

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
38.5847

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$