Mrv0541 02241217232D          

 11 10  0  0  0  0            999 V2000
   -0.0416   -1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003483

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3

> <INCHI_KEY>
ICEQLCZWZXUUIJ-UHFFFAOYSA-N

> <FORMULA>
C10H22O

> <MOLECULAR_WEIGHT>
158.2811

> <EXACT_MASS>
158.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.274367231444362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decan-3-ol

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.5226940256666675

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.251219554624583

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767165668072066

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.4817

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decan-3-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003483

> <GENERIC_NAME>
(±)-3-Decanol

$$$$