Mrv1572004221605242D          

 17 15  0  0  0  0            999 V2000
   -5.2246    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    0.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    0.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    0.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    0.0000    0.0000 Cl  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  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019063

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCCCCCCCCCOCC(O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C13H29NO2.ClH/c1-2-3-4-5-6-7-8-9-10-16-12-13(15)11-14;/h13,15H,2-12,14H2,1H3;1H

> <INCHI_KEY>
JZGHZXCZUAJOSA-UHFFFAOYSA-N

> <FORMULA>
C13H30ClNO2

> <MOLECULAR_WEIGHT>
267.84

> <EXACT_MASS>
267.1965069

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
30.228282878250845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-amino-3-(decyloxy)propan-2-ol hydrochloride

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.688541689000001

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.115176125184234

> <JCHEM_PKA_STRONGEST_BASIC>
9.520238745943782

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
68.40440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-amino-3-(decyloxy)propan-2-ol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Decominol hydrochloride

> <CAS>
60812-23-9

$$$$