Mrv1572004251606282D          

 21 23  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009659

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C2C(=O)C3=C(O)C=C(Cl)C(N)=C3C(=O)C2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClN2O4/c15-4-3-7(19)10-11(12(4)17)14(21)9-6(18)2-1-5(16)8(9)13(10)20/h1-3,18-19H,16-17H2

> <INCHI_KEY>
SIRMWLMEYFPGAD-UHFFFAOYSA-N

> <FORMULA>
C14H9ClN2O4

> <MOLECULAR_WEIGHT>
304.69

> <EXACT_MASS>
304.0250845

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
28.371966096009984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-diamino-2-chloro-4,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.8577681996666664

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.219686327885764

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.353339563860054

> <JCHEM_PKA_STRONGEST_BASIC>
2.5896074057464507

> <JCHEM_POLAR_SURFACE_AREA>
126.63999999999999

> <JCHEM_REFRACTIVITY>
79.31839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-diamino-2-chloro-4,8-dihydroxyanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
9,10-Anthracenedione, 1,5-diaminochloro-4,8-dihydroxy-

> <CAS>
12217-79-7

$$$$