Mrv2104 06072104232D          

 11 11  0  0  0  0            999 V2000
    1.2670    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    0.5893    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000532

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3

> <INCHI_KEY>
BAYUSCHCCGXLAY-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.177

> <EXACT_MASS>
150.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1078682273936591e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
15.991935830906776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.373222069

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.95493464865582

> <JCHEM_PKA_STRONGEST_BASIC>
-4.83049813947291

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.924

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-methoxyacetophenone

> <JCHEM_VEBER_RULE>
1

$$$$