Mrv0541 05061308522D          

 12 13  0  0  0  0            999 V2000
    3.2789    2.0625    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
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    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
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    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
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029924

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=COC=C2C(C=O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3

> <INCHI_KEY>
IHEBZQKYPSMVBZ-UHFFFAOYSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.1693

> <EXACT_MASS>
160.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.52308841578132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylcyclopenta[c]pyran-7-carbaldehyde

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.328891827

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9798084655233246

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
46.646800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylcyclopenta[c]pyran-7-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
Viburtinal

> <CAS>
63661-79-0

$$$$