Mrv0541 05061305372D          

  9  8  0  0  0  0            999 V2000
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024981

> <DATABASE_NAME>
chemdb

> <SMILES>
CC#CC#CC#CCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h9H,8H2,1H3

> <INCHI_KEY>
CDDRQTICNABTAT-UHFFFAOYSA-N

> <FORMULA>
C8H6O

> <MOLECULAR_WEIGHT>
118.1326

> <EXACT_MASS>
118.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.871005067886184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octa-2,4,6-triyn-1-ol

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.4936240599999997

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.475173987212404

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9031588979932943

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.469100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octa-2,4,6-triyn-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,4,6-Octatriyn-1-ol

> <CAS>
13033-21-1

$$$$