Mrv0541 02241222332D          

 15 15  0  0  1  0            999 V2000
   -0.7145   -0.4125    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    0.4125    0.0000 C   0  0  2  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   -0.4125    0.0000 N   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  1  2  1  0  0  0  0
  9  2  2  0  0  0  0
  3 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
 14  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00726

> <DATABASE_NAME>
YMDB

> <SMILES>
OC(=O)[C@H](CC1=CC=C(O)C=C1)NC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
ROUWPHMRHBMAFE-VIFPVBQESA-N

> <FORMULA>
C10H11NO4

> <MOLECULAR_WEIGHT>
209.1986

> <EXACT_MASS>
209.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.965014541440375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-hydroxyphenyl)-2-formamidopropanoic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.5441976263333335

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.50465813732441

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.573536294666816

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2228447367786148

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
52.0505

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-formyl-L-tyrosine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00726

> <GENERIC_NAME>
N-Formyl-L-tyrosine

> <SYNONYMS>
N-Formyl tyrosine

$$$$