Mrv1909 02232023172D          

 16 16  0  0  0  0            999 V2000
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  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
    1.4289   -0.8250    0.0000 N   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
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  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
 10 12  1  0  0  0  0
 13  1  1  0  0  0  0
  9 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 15  2  0  0  0  0
M  CHG  2  14  -1  16   1
M  END
> <DATABASE_ID>
DB03867

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=CC(=C(O)C=C1)[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1

> <INCHI_KEY>
FBTSQILOGYXGMD-LURJTMIESA-N

> <FORMULA>
C9H10N2O5

> <MOLECULAR_WEIGHT>
226.1861

> <EXACT_MASS>
226.05897144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6753855590129076

> <JCHEM_AVERAGE_POLARIZABILITY>
20.54973695934251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-1.5498135077256965

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.6886982507778345

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.100103939161963

> <JCHEM_PKA_STRONGEST_BASIC>
9.457188868490633

> <JCHEM_POLAR_SURFACE_AREA>
126.69

> <JCHEM_REFRACTIVITY>
53.41770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03867

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02352

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-nitro-L-tyrosine

> <SYNONYMS>
(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid; 3-Nitro-L-tyrosine; L-3-Nitrotyrosine

$$$$