Mrv0541 02231219542D          

 12 13  0  0  0  0            999 V2000
   22.5167  -23.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1550  -24.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8485  -25.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5949  -23.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8485  -24.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3300  -24.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0679  -25.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0679  -24.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3533  -25.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3533  -24.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6388  -25.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6388  -24.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004186

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)

> <INCHI_KEY>
XCHBYBKNFIOSBB-UHFFFAOYSA-N

> <FORMULA>
C9H9NO2

> <MOLECULAR_WEIGHT>
163.1733

> <EXACT_MASS>
163.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.363818068069442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.7896576123333333

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19063668345774

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.780694099537866

> <JCHEM_PKA_STRONGEST_BASIC>
-4.068271597352317

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
45.63640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyloxindole

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004186

> <GENERIC_NAME>
3-Methyldioxyindole

> <SYNONYMS>
3-hydroxy-3-methyl-2-Indolinone; 3-hydroxy-3-methyl-Oxindole; 3-hydroxy-3-methyloxindole

$$$$