Mrv0541 05061311342D          

 15 17  0  0  0  0            999 V2000
    2.8792    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    3.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    4.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    3.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033305

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(O1)C1=C(C)C=C2CCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO/c1-9-8-11-4-3-7-14(11)13(9)12-6-5-10(2)15-12/h5-6,8H,3-4,7H2,1-2H3

> <INCHI_KEY>
LDTMEECXWUGWBZ-UHFFFAOYSA-N

> <FORMULA>
C13H15NO

> <MOLECULAR_WEIGHT>
201.2643

> <EXACT_MASS>
201.115364107

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.800621619194516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-5-(5-methylfuran-2-yl)-2,3-dihydro-1H-pyrrolizine

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.8658126713333325

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6949480436823623

> <JCHEM_POLAR_SURFACE_AREA>
18.07

> <JCHEM_REFRACTIVITY>
61.251099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(5-methylfuran-2-yl)-6,7-dihydro-5H-pyrrolizine

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine

> <CAS>
97073-02-4

$$$$