Mrv1572004221604092D          

  9  8  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    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
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017681

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)C(CO)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O3/c1-4(8)6(3-7)5(2)9/h4-9H,3H2,1-2H3

> <INCHI_KEY>
WPTUDAOQIXOMIQ-UHFFFAOYSA-N

> <FORMULA>
C6H14O3

> <MOLECULAR_WEIGHT>
134.175

> <EXACT_MASS>
134.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.496393513093146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)pentane-2,4-diol

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-1.0118451986666663

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.277750112085986

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.694772496102257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.663364360359922

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
34.240899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)pentane-2,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-(Hydroxymethyl)pentane-2,4-diol

> <CAS>
921-20-0

$$$$