Mrv1652306031606112D          

 16 16  0  0  0  0            999 V2000
    1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042776

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(OC1=CC=C(CCN)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO3/c1-12(2,11(14)15)16-10-5-3-9(4-6-10)7-8-13/h3-6H,7-8,13H2,1-2H3,(H,14,15)

> <INCHI_KEY>
RYEJORVMPOOLGZ-UHFFFAOYSA-N

> <FORMULA>
C12H17NO3

> <MOLECULAR_WEIGHT>
223.272

> <EXACT_MASS>
223.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.0346597428715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-0.553779597326081

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5663881427940787

> <JCHEM_PKA_STRONGEST_BASIC>
9.817855651575188

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
61.04140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bez 223

> <CAS>
55458-78-1

$$$$