Mrv1652306031606342D          

 14 15  0  0  0  0            999 V2000
   -0.7145    1.2375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043076

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC=C(C=C1)N1CCOCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O2/c11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13/h1-4H,5-7,11H2

> <INCHI_KEY>
MHCRLDZZHOVFEE-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O2

> <MOLECULAR_WEIGHT>
192.218

> <EXACT_MASS>
192.089877634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.889978131192834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-aminophenyl)morpholin-3-one

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.09955018766666647

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.869640712072037

> <JCHEM_PKA_STRONGEST_BASIC>
3.8373161697894753

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
53.22170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-aminophenyl)morpholin-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-morpholinone, 4-(4-aminophenyl)-

> <CAS>
438056-69-0

$$$$