Mrv0541 05061310342D          

 19 21  0  0  0  0            999 V2000
    5.0645    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  2  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 18  1  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031989

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(NC3=C2C=C(C=O)C=C3OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO3/c1-18-10-3-4-13-11(7-10)12-5-9(8-17)6-14(19-2)15(12)16-13/h3-8,16H,1-2H3

> <INCHI_KEY>
YUERFEQINUDZDT-UHFFFAOYSA-N

> <FORMULA>
C15H13NO3

> <MOLECULAR_WEIGHT>
255.2686

> <EXACT_MASS>
255.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.253098169429812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-dimethoxy-9H-carbazole-3-carbaldehyde

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.4880455026666657

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.629917711116892

> <JCHEM_PKA_STRONGEST_BASIC>
-4.55182260051096

> <JCHEM_POLAR_SURFACE_AREA>
51.32000000000001

> <JCHEM_REFRACTIVITY>
72.9826

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dimethoxy-9H-carbazole-3-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde

> <CAS>
132922-59-9

$$$$