2-Methoxy-5-prop-1-enylphenol
  Mrv2104 06072104232D          

 12 12  0  0  0  0            999 V2000
   -0.9526   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  8  9  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000523

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3+

> <INCHI_KEY>
LHJZSWVADJCBNI-ONEGZZNKSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001390040524493389

> <JCHEM_AVERAGE_POLARIZABILITY>
18.358937569583354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-5-[(1E)-prop-1-en-1-yl]phenol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.6353462913333328

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.856368431075763

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888191663183701

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.8619

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isochavibetol

> <JCHEM_VEBER_RULE>
1

$$$$