Mrv0541 05061310332D          

 19 21  0  0  0  0            999 V2000
   -1.1966    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    2.0803    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
   -0.0925    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
    0.4595   -0.3721    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
    0.9694    1.1971    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
    0.1624    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
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    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
    4.0025    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  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 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031988

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=CC2=C(NC3=C2C=C(OC)C=C3)C=C1

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

> <INCHI_KEY>
ANFDUFMLLFNVTE-UHFFFAOYSA-N

> <FORMULA>
C15H13NO3

> <MOLECULAR_WEIGHT>
255.2686

> <EXACT_MASS>
255.089543287

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.6201206457057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6-methoxy-9H-carbazole-3-carboxylate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.936691387666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.546886333137788

> <JCHEM_PKA_STRONGEST_BASIC>
-4.837516622467847

> <JCHEM_POLAR_SURFACE_AREA>
51.32000000000001

> <JCHEM_REFRACTIVITY>
71.9607

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-methoxy-9H-carbazole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl 6-methoxy-9H-carbazole-3-carboxylate

> <CAS>
132922-58-8

$$$$