Mrv1572004221604292D          

 21 22  0  0  0  0            999 V2000
    3.5724   -0.4125    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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  3  1  0  0  0  0
 20 13  1  0  0  0  0
 21  4  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018040

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC1=CC(=C(OCC)C=C1N1CCOCC1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O5/c1-3-20-13-10-12(16(17)18)14(21-4-2)9-11(13)15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3

> <INCHI_KEY>
KNHGNICBXADRMC-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O5

> <MOLECULAR_WEIGHT>
296.323

> <EXACT_MASS>
296.137221752

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.87444242489929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,5-diethoxy-4-nitrophenyl)morpholine

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.2010467903333333

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.93211327781917

> <JCHEM_POLAR_SURFACE_AREA>
76.75000000000001

> <JCHEM_REFRACTIVITY>
79.30940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,5-diethoxy-4-nitrophenyl)morpholine

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(2,5-Diethoxy-4-nitrophenyl)morpholine

> <CAS>
86-16-8

$$$$