Mrv0541 08271307252D          

 16 17  0  0  0  0            999 V2000
   -1.9055   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    1.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    1.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.5116    0.0000 N   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
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018479

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)CC1(O)C(=O)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO4/c1-16-9(13)6-11(15)7-4-2-3-5-8(7)12-10(11)14/h2-5,15H,6H2,1H3,(H,12,14)

> <INCHI_KEY>
BHWUWPHGCCRYBU-UHFFFAOYSA-N

> <FORMULA>
C11H11NO4

> <MOLECULAR_WEIGHT>
221.2093

> <EXACT_MASS>
221.068807845

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.327795157374617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.29373975833333366

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.678114428485799

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.485208880033573

> <JCHEM_PKA_STRONGEST_BASIC>
-4.273679468845271

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
56.44090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018479

> <GENERIC_NAME>
Methyl dioxindole-3-acetate

$$$$