Mrv1909 02092020332D          

 13 12  0  0  0  0            999 V2000
    2.1435    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    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
   -0.7146    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06894

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

> <INCHI_KEY>
LQZZUXJYWNFBMV-UHFFFAOYSA-N

> <FORMULA>
C12H26O

> <MOLECULAR_WEIGHT>
186.3342

> <EXACT_MASS>
186.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.747455040604531e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.859642681042505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecan-1-ol

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.3618712660000005

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
58.9429

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06894

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Dodecanol

> <SYNONYMS>
Dodecan-1-ol; Dodecanol; Dodecyl alcohol; Dodecylalcohol; Lauroyl alcohol; Lauryl alcohol; Undecyl carbinol

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