Mrv1572004251602262D          

 18 17  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
    3.8737    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    0.6252    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6987   -1.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -0.8038    0.0000 O   0  5  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
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
M  CHG  2  16   1  18  -1
M  END
> <DATABASE_ID>
CHEM020991

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+](C)(C)CC([O-])=O.OC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3.C5H11NO2/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5(7)8/h1-4,8H,(H,9,10);4H2,1-3H3

> <INCHI_KEY>
CFXSFDXXYYHZFU-UHFFFAOYSA-N

> <FORMULA>
C12H17NO5

> <MOLECULAR_WEIGHT>
255.27

> <EXACT_MASS>
255.110672651

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
12.820220670908594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzoic acid 2-(trimethylazaniumyl)acetate

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-1.96

> <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>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Bet; salicylic

> <JCHEM_VEBER_RULE>
0

> <NAME>
Betaine salicylate

$$$$