Mrv2104 06072104242D          
 
 12 12  0  0  0  0            999 V2000
   14.6375  -10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6375  -10.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542  -11.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0668  -10.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0668  -10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542   -9.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3552   -8.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708   -8.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6407   -8.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7778   -9.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3552  -12.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6407  -12.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
  7  9  2  0  0  0  0
  3  4  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000626

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3

> <INCHI_KEY>
UILPJVPSNHJFIK-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.176

> <EXACT_MASS>
166.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008751853774929586

> <JCHEM_AVERAGE_POLARIZABILITY>
16.92514999962969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-hydroxy-4-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.719656747333333

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.624184123879623

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.054082275513046

> <JCHEM_PKA_STRONGEST_BASIC>
-4.847337048730731

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.904900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paeonol

> <JCHEM_VEBER_RULE>
0

$$$$