PHN
  Mrv0541 02231216092D          

 14 16  0  0  0  0            999 V2000
   -0.7234   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4815

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=CC=C3C=CC=NC3=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

> <INCHI_KEY>
DGEZNRSVGBDHLK-UHFFFAOYSA-N

> <FORMULA>
C12H8N2

> <MOLECULAR_WEIGHT>
180.2053

> <EXACT_MASS>
180.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.257909178567964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,10-phenanthroline

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.2885551266666666

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.79590425697476

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
53.900600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phen

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4815

> <NAME>
1,10-Phenanthroline

> <CAS>
66-71-7

> <TYPES>
Organic Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$