Mrv1572004251604442D          

 28 31  0  0  0  0            999 V2000
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  2  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
M  ISO  8  20   2  21   2  22   2  23   2  24   2  25   2  26   2  27   2
M  ISO  1  28   2
M  END
> <DATABASE_ID>
CHEM008333

> <DATABASE_NAME>
chemdb

> <SMILES>
[2H]C1=C([2H])C2=C3C(C([2H])=C([2H])C4=C(C([2H])=C([2H])C(C([2H])=C2[2H])=C34)N(=O)=O)=C1[2H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H/i1D,2D,3D,4D,5D,6D,7D,8D,9D

> <INCHI_KEY>
ALRLPDGCPYIVHP-LOIXRAQWSA-N

> <FORMULA>
C16H9NO2

> <MOLECULAR_WEIGHT>
256.308

> <EXACT_MASS>
256.119819247

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.30290883014188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-nitro(²H₉)pyrene

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.22391167

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
74.04729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-nitro(²H₉)pyrene

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Nitropyrene-D9

> <CAS>
93487-20-8

$$$$