Mrv0541 02241208052D          

 14 15  0  0  0  0            999 V2000
   -0.9706   -1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -0.6869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    1.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    0.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031982

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1(CC#N)C(=O)NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O2/c11-6-5-10(14)7-3-1-2-4-8(7)12-9(10)13/h1-4,14H,5H2,(H,12,13)

> <INCHI_KEY>
IXOBWMNTICTXOJ-UHFFFAOYSA-N

> <FORMULA>
C10H8N2O2

> <MOLECULAR_WEIGHT>
188.1827

> <EXACT_MASS>
188.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.231490301151382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.20579456899999987

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.588412276416975

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.241144597924238

> <JCHEM_PKA_STRONGEST_BASIC>
-4.408323845121161

> <JCHEM_POLAR_SURFACE_AREA>
73.11999999999999

> <JCHEM_REFRACTIVITY>
50.651100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one

> <CAS>
137761-24-1

$$$$