Mrv0541 02241216472D          

 17 17  0  0  0  0            999 V2000
   -1.1139    1.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    1.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034130

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c1-3-6-17-11-5-4-9(13(15)16)7-10(11)12-8(2)14/h4-5,7H,3,6H2,1-2H3,(H,12,14)

> <INCHI_KEY>
OPTZOXDYEFIPJZ-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.2399

> <EXACT_MASS>
238.095356946

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.93979978797737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-nitro-2-propoxyphenyl)acetamide

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.8725994566666662

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.216862964611254

> <JCHEM_PKA_STRONGEST_BASIC>
-4.375040163505034

> <JCHEM_POLAR_SURFACE_AREA>
84.15

> <JCHEM_REFRACTIVITY>
63.981500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-nitro-2-propoxyphenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Falimint

> <CAS>
553-20-8

> <SYNONYMS>
Acetylaminonitropropoxybenzene

$$$$