Mrv2104 06072104182D          

  9  9  0  0  0  0            999 V2000
   -0.4446    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    0.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000021

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(CCC(=O)O1)C=C

> <INCHI_IDENTIFIER>
InChI=1/C7H10O2/c1-3-7(2)5-4-6(8)9-7/h3H,1,4-5H2,2H3

> <INCHI_KEY>
QESPSAHXYXIGBG-UHFFFAOYNA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.155

> <EXACT_MASS>
126.068079562

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.190702810126563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethenyl-5-methyloxolan-2-one

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.221144867333333

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0617137391233475

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
33.779199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethenyl-5-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$