Mrv0541 02271201322D          

 18 18  0  0  0  0            999 V2000
   -0.9723    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    5.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 17 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041595

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(CCC(=O)OC(=O)CN)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2,4,6,14H,3,5,7,13H2,1H3

> <INCHI_KEY>
YCUOBBBUKFJPOD-UHFFFAOYSA-N

> <FORMULA>
C12H15NO5

> <MOLECULAR_WEIGHT>
253.2512

> <EXACT_MASS>
253.095022595

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.595097065316327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-aminoacetyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.581022636333333

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.946387094700553

> <JCHEM_PKA_STRONGEST_BASIC>
7.073616602928143

> <JCHEM_POLAR_SURFACE_AREA>
98.85

> <JCHEM_REFRACTIVITY>
63.20870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoacetyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dihydroferuloylglycine

$$$$