Mrv1652304272018302D          

 11 11  0  0  0  0            999 V2000
   -0.8250    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005533

> <DATABASE_NAME>
CDB

> <SMILES>
C\C=C\C=C\C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N/c1-2-3-4-7-10-8-5-6-9-11-10/h2-9H,1H3/b3-2+,7-4+

> <INCHI_KEY>
KCWKODUGOSBCLW-AOGGBPEJSA-N

> <FORMULA>
C10H11N

> <MOLECULAR_WEIGHT>
145.205

> <EXACT_MASS>
145.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.390105044752993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1E,3E)-penta-1,3-dien-1-yl]pyridine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.639787233

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.701331649426915

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
49.1324

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E,3E)-penta-1,3-dien-1-yl]pyridine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005533

> <GENERIC_NAME>
2-(1,3-penta-diene)pyridine

$$$$