Mrv0541 02241201182D          

 14 13  0  0  1  0            999 V2000
   10.4123   -7.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -7.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8413   -7.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5557   -7.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2702   -7.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9847   -7.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6992   -7.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4136   -7.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1281   -7.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8426   -7.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1281   -6.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1118   -6.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978   -7.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1578   -6.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  7 12  1  1  0  0  0
  1 13  1  0  0  0  0
  7 14  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0010725

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(CCCCCCC)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m1/s1

> <INCHI_KEY>
FYSSBMZUBSBFJL-SECBINFHSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.264

> <EXACT_MASS>
188.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.346980006857343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxydecanoic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.358359720666666

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288498288675335

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850167040888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7985874263168293

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
50.9931

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-3-hydroxydecanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010725

> <GENERIC_NAME>
(R)-3-Hydroxydecanoic acid

$$$$