Mrv0541 05061305062D          

 21 24  0  0  0  0            999 V2000
    6.9246   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19  1  1  0  0  0  0
 19 16  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024266

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=NC2=CC=CC=C12)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3

> <INCHI_KEY>
QGCORDIPOBZNKC-UHFFFAOYSA-N

> <FORMULA>
C17H13NO3

> <MOLECULAR_WEIGHT>
279.29

> <EXACT_MASS>
279.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.87561423194224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)-4-methoxyquinoline

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.629538361

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.2807609052551525

> <JCHEM_POLAR_SURFACE_AREA>
40.58

> <JCHEM_REFRACTIVITY>
76.9736

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)-4-methoxyquinoline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Graveolinine

> <CAS>
4179-37-7

> <TYPES>
PFAS; Phytotoxin

$$$$