Mrv1652305062021422D          

 13 13  0  0  1  0            999 V2000
    1.6500   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109707

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)

> <INCHI_KEY>
HOOWCUZPEFNHDT-UHFFFAOYSA-N

> <FORMULA>
C8H9NO4

> <MOLECULAR_WEIGHT>
183.163

> <EXACT_MASS>
183.053157774

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.09410142925179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(3,5-dihydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-2.079189883302785

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.174354443553298

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.367835249460077

> <JCHEM_PKA_STRONGEST_BASIC>
7.876907339893069

> <JCHEM_POLAR_SURFACE_AREA>
103.77999999999999

> <JCHEM_REFRACTIVITY>
44.323100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxyphenylglycine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109707

> <GENERIC_NAME>
3,5-Dihydroxyphenylglycine

$$$$