Mrv1572004221606032D          

 20 19  0  0  0  0            999 V2000
    0.5001   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    1.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019748

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3.C6H15NO3/c8-6-4-2-1-3-5(6)7(9)10;8-4-1-7(2-5-9)3-6-10/h1-4,8H,(H,9,10);8-10H,1-6H2

> <INCHI_KEY>
UEVAMYPIMMOEFW-UHFFFAOYSA-N

> <FORMULA>
C13H21NO6

> <MOLECULAR_WEIGHT>
287.312

> <EXACT_MASS>
287.1368874

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
12.820220670908594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(2-hydroxyethyl)amino]ethan-1-ol; 2-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.2951

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicylic; triethanolamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Trolamine salicylate

> <CAS>
2174-16-5

$$$$