Mrv1572004191602452D          

 12 12  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009655

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCN1CCN(CCO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N2O2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h11-12H,1-8H2

> <INCHI_KEY>
VARKIGWTYBUWNT-UHFFFAOYSA-N

> <FORMULA>
C8H18N2O2

> <MOLECULAR_WEIGHT>
174.244

> <EXACT_MASS>
174.136827828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.750072266565432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethan-1-ol

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-1.3429149793333335

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.894127955962908

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.292067979658103

> <JCHEM_PKA_STRONGEST_BASIC>
8.164396612225763

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
48.622800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-piperazinediethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-Piperazinediethanol

> <CAS>
122-96-3

$$$$