Mrv1572004191601292D          

 12 12  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  CHG  2  10  -1  12   1
M  END
> <DATABASE_ID>
CHEM004630

> <DATABASE_NAME>
chemdb

> <SMILES>
[K+].[O-]C1=NC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H5NO2.K/c10-7-5-3-1-2-4-6(5)8(11)9-7;/h1-4H,(H,9,10,11);/q;+1/p-1

> <INCHI_KEY>
FYRHIOVKTDQVFC-UHFFFAOYSA-M

> <FORMULA>
C8H4KNO2

> <MOLECULAR_WEIGHT>
185.223

> <EXACT_MASS>
184.98790986

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.36820404324963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 1-oxo-1H-isoindol-3-olate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.0609238426666665

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.216304231639945

> <JCHEM_PKA_STRONGEST_BASIC>
-2.897161026783647

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
50.186800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium 3-oxoisoindol-1-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ALGINATE, POTASSIUM

> <CAS>
9005-36-1

> <SYNONYMS>
1,3-Cyclohexanedione, 2-[2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl]-, ion(1-), potassium (1:1); Benzenesulfonic acid, C10-16-alkyl derivs., potassium salts; Fatty acids, coco, potassium salts; Fatty acids, tallow, hydrogenated, potassium salts; Fatty acids, tallow, potassium salts; Fatty acids, vegetable-oil, potassium salts; Iron, citrate phosphate potassium complexes; Lithium potassium titanium oxide; Manganate (MnO43-), potassium (1:3), (T-4)-; Naphthenic acids, potassium salts; NITRITES, SODIUM & POTASSIUM; Polyphosphoric acids, hydroxyethyl esters, potassium salts; Potassium 1,3-dioxo-1,3-dihydroisoindol-2-ide; Potassium alginate; POTASSIUM CASEINATE; POTASSIUM CYCLAMATE--PROHIBITED; Potassium hydrogen diformate (KHF); POTASSIUM PECTINATE; Potassium polyfluorocarboxylate; POTASSIUM SALTS OF FATTY ACIDS; Sulfonamides, C4-8-alkane, perfluoro, N-[3-(dimethyloxidoamino)propyl], potassium salts; Sulfonic acids, C6-12-alkane, perfluoro, potassium salts; Sulfonic acids, petroleum, potassium salts; Sulfuric acids, mono-C12-13-alkyl esters, potassium salts (C12-13 ASO4 K)

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