Mrv0541 02241214402D          

 14 15  0  0  0  0            999 V2000
    0.8146   -0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -1.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    1.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254   -0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    0.4421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028705

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=CC2=C1C(CC#N)=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5H2,1H3

> <INCHI_KEY>
DHOVDDVYXBMXDM-UHFFFAOYSA-N

> <FORMULA>
C11H10N2O

> <MOLECULAR_WEIGHT>
186.2099

> <EXACT_MASS>
186.079312952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.474094070868055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methoxy-1H-indol-3-yl)acetonitrile

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.6100336993333335

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.154732954079602

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.007335744225745

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8574166281026745

> <JCHEM_POLAR_SURFACE_AREA>
48.81

> <JCHEM_REFRACTIVITY>
53.894600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methoxy-1H-indol-3-yl)acetonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Methoxy-1H-indole-3-acetonitrile

> <CAS>
4837-74-5

$$$$