Mrv1652303192001393D          

  9  8  0  0  0  0            999 V2000
    3.5963    0.3381    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289   -0.3199   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -0.7990   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.2947   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    0.1432    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -0.2589    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    0.5278    0.1387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4420    1.6148   -0.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    0.6168    0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000488

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCOC[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1

> <INCHI_KEY>
RWNUSVWFHDHRCJ-ZETCQYMHSA-N

> <FORMULA>
C7H16O2

> <MOLECULAR_WEIGHT>
132.203

> <EXACT_MASS>
132.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.225893426476567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-butoxypropan-2-ol

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.1749214623333328

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.853734736404988

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862776426296458

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
37.5972

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-butoxypropan-2-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000488

> <GENERIC_NAME>
1-Butoxy-2-propanol

$$$$