Mrv1572004191603322D          

 12 13  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  3  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012444

> <DATABASE_NAME>
chemdb

> <SMILES>
N#CCC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2

> <INCHI_KEY>
ZQPBOYASBNAXOZ-UHFFFAOYSA-N

> <FORMULA>
C9H7NO2

> <MOLECULAR_WEIGHT>
161.16

> <EXACT_MASS>
161.047678469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.024395059188066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)acetonitrile

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.2921764396666666

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.787990357889882

> <JCHEM_PKA_STRONGEST_BASIC>
-4.741798332065684

> <JCHEM_POLAR_SURFACE_AREA>
42.25

> <JCHEM_REFRACTIVITY>
42.11180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)acetonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Triazinetriethanol

> <CAS>
4719-04-4

> <SYNONYMS>
1,3,5-Triazine-1,3,5(2H,4H,6H)-triethanol; 2,2',2''-(hexahydro-1,3,5-triazine-1,3,5-triyl)triethanol

$$$$