Mrv0541 05061311472D          

 19 20  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19  4  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033586

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(\C=C\C(C)=C)C(=O)N(C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO2/c1-11(2)9-10-13-15(19-4)12-7-5-6-8-14(12)17(3)16(13)18/h5-10H,1H2,2-4H3/b10-9+

> <INCHI_KEY>
KUJRJLUCKWRGPV-MDZDMXLPSA-N

> <FORMULA>
C16H17NO2

> <MOLECULAR_WEIGHT>
255.3117

> <EXACT_MASS>
255.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.545021261063027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-1-methyl-3-[(1E)-3-methylbuta-1,3-dien-1-yl]-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.1271970136666667

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6418235577692369

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
78.6414

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-1-methyl-3-[(1E)-3-methylbuta-1,3-dien-1-yl]quinolin-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Methylschinifoline

> <CAS>
149998-43-6

$$$$