Mrv1652306031608372D          

 28 30  0  0  0  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  2  0  0  0  0
 23 12  3  0  0  0  0
 24 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  2  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044857

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C1=CC(OCC2=CC=CC=C2)=C(OCC2=CC=CC=C2)C=C1CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N2O4/c23-12-11-19-13-21(27-15-17-7-3-1-4-8-17)22(14-20(19)24(25)26)28-16-18-9-5-2-6-10-18/h1-10,13-14H,11,15-16H2

> <INCHI_KEY>
DPVIYAXAQYTSRV-UHFFFAOYSA-N

> <FORMULA>
C22H18N2O4

> <MOLECULAR_WEIGHT>
374.396

> <EXACT_MASS>
374.126657068

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.45861177369791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4,5-bis(benzyloxy)-2-nitrophenyl]acetonitrile

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.742530864666666

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.73533394794749

> <JCHEM_PKA_STRONGEST_BASIC>
-4.651855166348102

> <JCHEM_POLAR_SURFACE_AREA>
88.07000000000001

> <JCHEM_REFRACTIVITY>
105.82119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4,5-bis(benzyloxy)-2-nitrophenyl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-nitro-4,5-bis(benzyloxy)phenylacetonitrile

> <CAS>
117568-27-1

$$$$