Mrv1572004191601182D          

 19 18  0  0  0  0            999 V2000
    0.5103    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    1.1432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004340

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)CN.OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5Cl3O3.C3H9NO/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;1-3(5)2-4/h1-2H,3H2,(H,12,13);3,5H,2,4H2,1H3

> <INCHI_KEY>
WLTODFLUDPNNBX-UHFFFAOYSA-N

> <FORMULA>
C11H14Cl3NO4

> <MOLECULAR_WEIGHT>
330.59

> <EXACT_MASS>
328.998841

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.487267576848627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-aminopropan-2-ol; 2-(2,4,5-trichlorophenoxy)acetic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.1056918876666666

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.561490697444677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.95086257187572

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.0202

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-amino-2-propanol; fortex

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4,5-T amines

> <CAS>
1319-72-8

$$$$