Mrv1909 05222103552D          

 14 14  0  0  0  0            999 V2000
    0.7001    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    0.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -0.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960    0.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -0.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  7  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
  3  6  1  0  0  0  0
  9 11  1  0  0  0  0
  4  2  2  0  0  0  0
  9 12  1  0  0  0  0
  5  2  1  0  0  0  0
 11 13  2  0  0  0  0
  6  5  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16306

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(N)(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)

> <INCHI_KEY>
NHTGHBARYWONDQ-UHFFFAOYSA-N

> <FORMULA>
C10H13NO3

> <MOLECULAR_WEIGHT>
195.218

> <EXACT_MASS>
195.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004195430862670491

> <JCHEM_AVERAGE_POLARIZABILITY>
19.85099939617725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-1.0558642369962035

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.29383753269354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0631347229761277

> <JCHEM_PKA_STRONGEST_BASIC>
9.926935245424286

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
51.8105

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adiphenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16306

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Racemetyrosine

> <SYNONYMS>
AMPT; D,L-metyrosine; DL-metyrosine; Racemetirosina; Racemetirosine; Racemetirosinum; Racemetyrosine; Sm-88 component racemetyrosine

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