Mrv1652306031606592D          

 20 21  0  0  0  0            999 V2000
    4.9769    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6635    5.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4260    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510    6.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135    5.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4260    6.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    5.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740    7.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203    6.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    5.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    5.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455    7.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    6.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    7.1320    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 13  2  0  0  0  0
 18 14  2  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043503

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO5/c16-12(20-19)8-2-1-5-9-15-13(17)10-6-3-4-7-11(10)14(15)18/h3-4,6-7,19H,1-2,5,8-9H2

> <INCHI_KEY>
UZJGVXSQDRSSHU-UHFFFAOYSA-N

> <FORMULA>
C14H15NO5

> <MOLECULAR_WEIGHT>
277.276

> <EXACT_MASS>
277.095022587

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.297776754368147

> <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)hexaneperoxoic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.7289299466666666

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.664856361794974

> <JCHEM_PKA_STRONGEST_BASIC>
-6.007191827351261

> <JCHEM_POLAR_SURFACE_AREA>
83.91000000000001

> <JCHEM_REFRACTIVITY>
70.5895

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-(phthalimido)peroxyhexanoic acid

> <CAS>
128275-31-0

$$$$