Mrv1533004251517492D          

 17 15  0  0  0  0            999 V2000
   -4.2868    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9975   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.0000    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010832

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=O.CCCCCCCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C12H27N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2(3)4/h2-13H2,1H3;1H3,(H,3,4)

> <INCHI_KEY>
HBRNMIYLJIXXEE-UHFFFAOYSA-N

> <FORMULA>
C14H31NO2

> <MOLECULAR_WEIGHT>
245.407

> <EXACT_MASS>
245.235479242

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
26.326144460388605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acetic acid; dodecan-1-amine

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.254989469333333

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205497374561691

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
60.6004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-dodecylamine; acetic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Dodecanamine, acetate

> <CAS>
2016-56-0

$$$$