Mrv1652306031609102D          

 17 19  0  0  0  0            999 V2000
    1.1447   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045359

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=CC=CC=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO/c1-17-15-10-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)15/h2-10,16H,1H3

> <INCHI_KEY>
ZKHZWXLOSIGIGZ-UHFFFAOYSA-N

> <FORMULA>
C15H13NO

> <MOLECULAR_WEIGHT>
223.275

> <EXACT_MASS>
223.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.91785506651844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methoxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.1390473009999993

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.541751351515458

> <JCHEM_PKA_STRONGEST_BASIC>
-0.696690298529704

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
70.58450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methoxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <JCHEM_VEBER_RULE>
1

> <NAME>
10-methoxy-5H-dibenz[b,f]azepine

> <CAS>
4698-11-7

$$$$