Mrv1652306031609092D          

 19 20  0  0  0  0            999 V2000
    6.0229    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200    4.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526    5.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    4.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    4.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0915    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395    6.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045356

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CCCCCN1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)

> <INCHI_KEY>
QJDSLDWVMCWWCO-UHFFFAOYSA-N

> <FORMULA>
C14H15NO4

> <MOLECULAR_WEIGHT>
261.277

> <EXACT_MASS>
261.100107967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.37275849081171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanoic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.8098936836666666

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.681109774206532

> <JCHEM_PKA_STRONGEST_BASIC>
-6.209303479924082

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
68.9525

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1,3-dioxoisoindol-2-yl)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid

> <CAS>
4443-26-9

$$$$