Mrv2104 02212314012D          

 11 11  0  0  0  0            999 V2000
    0.4241    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    2.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  1  7  1  0  0  0  0
  4  9  1  0  0  0  0
  9 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001023

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(CO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3

> <INCHI_KEY>
GMYHXOPIKMGWOM-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.2537422851674895e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
19.144815084484073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(prop-1-en-2-yl)cyclohexyl]methanol

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.2666672463333337

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.643040612403414

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6427340361347467

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(prop-1-en-2-yl)cyclohexyl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$