Untitled Document-1
  Mrv1652305261923562D          

 14 14  0  0  0  0            999 V2000
   -2.4750   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022723

> <DATABASE_NAME>
foodb

> <SMILES>
NC(CC1=CC(Cl)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)

> <INCHI_KEY>
ACWBBAGYTKWBCD-UHFFFAOYSA-N

> <FORMULA>
C9H10ClNO3

> <MOLECULAR_WEIGHT>
215.634

> <EXACT_MASS>
215.034920898

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.351929982702742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-0.8850358142060988

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.922885095364729

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5613557553897812

> <JCHEM_PKA_STRONGEST_BASIC>
9.470030440170163

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
51.90200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monochlorotyrosine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022723

> <GENERIC_NAME>
3-Chlorotyrosine

$$$$