Mrv0541 05061305152D          

 12 12  0  0  0  0            999 V2000
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024479

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)CCC(O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,9-11H,2-3H2,1H3

> <INCHI_KEY>
AORCXYMSPVAQIZ-UHFFFAOYSA-N

> <FORMULA>
C9H14O3

> <MOLECULAR_WEIGHT>
170.2057

> <EXACT_MASS>
170.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.330979338729385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(furan-3-yl)pentane-1,4-diol

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.7097040616666668

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.675230555585994

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.010932896165041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5104838011989106

> <JCHEM_POLAR_SURFACE_AREA>
53.6

> <JCHEM_REFRACTIVITY>
45.2786

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-3-yl)pentane-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-Ipomeadiol

> <CAS>
53011-73-7

$$$$