Mrv0541 02241201522D          

 18 18  0  0  0  0            999 V2000
   11.0897   -2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6771   -3.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897   -4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9147   -4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3272   -4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1522   -4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5647   -4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3897   -4.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1522   -3.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5647   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3272   -3.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9147   -5.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897   -5.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6771   -4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8521   -4.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8022   -3.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6272   -3.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3897   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011716

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=CC(CC(NC(C)=O)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17)

> <INCHI_KEY>
UKDKTHYZLXZOSS-UHFFFAOYSA-N

> <FORMULA>
C12H15NO5

> <MOLECULAR_WEIGHT>
253.2512

> <EXACT_MASS>
253.095022595

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07337297332647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.43522506866666627

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94511065386889

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.479612836431998

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4774978347489918

> <JCHEM_POLAR_SURFACE_AREA>
95.85999999999999

> <JCHEM_REFRACTIVITY>
63.00420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011716

> <GENERIC_NAME>
N-Acetylvanilalanine

$$$$