Mrv0541 05061305092D          

 19 21  0  0  0  0            999 V2000
    0.7566   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    2.0803    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
    3.9604    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
    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
    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
    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
   -0.3896    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
   -0.1347    2.4233    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
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  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 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024345

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=CC2=C(NC3=CC=CC=C23)C(OC)=C1

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

> <INCHI_KEY>
GIKICDROPGNERQ-UHFFFAOYSA-N

> <FORMULA>
C15H13NO3

> <MOLECULAR_WEIGHT>
255.2686

> <EXACT_MASS>
255.089543287

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.46928243419486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-methoxy-9H-carbazole-3-carboxylate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.936691387666666

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.305677874508849

> <JCHEM_PKA_STRONGEST_BASIC>
-4.886988606349718

> <JCHEM_POLAR_SURFACE_AREA>
51.32000000000001

> <JCHEM_REFRACTIVITY>
71.9607

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-methoxy-9H-carbazole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mukonine

> <CAS>
23523-94-6

$$$$