Mrv1572004251604302D          

 20 22  0  0  0  0            999 V2000
    3.8661    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -0.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    2.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    2.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    3.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    3.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  ISO  8  13   2  14   2  15   2  16   2  17   2  18   2  19   2  20   2
M  END
> <DATABASE_ID>
CHEM007905

> <DATABASE_NAME>
chemdb

> <SMILES>
[2H]C1=C([2H])C2=C([2H])C([2H])=C([2H])C3=C2C1=C([2H])C([2H])=C3[2H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H/i1D,2D,3D,4D,5D,6D,7D,8D

> <INCHI_KEY>
HXGDTGSAIMULJN-PGRXLJNUSA-N

> <FORMULA>
C12H8

> <MOLECULAR_WEIGHT>
160.245

> <EXACT_MASS>
160.112814225

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.097377334895363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(²H₈)acenaphthylene

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.3293177919999994

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
51.90500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(²H₈)acenaphthylene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Acenaphthylene -d8

> <CAS>
93951-97-4

$$$$