
 51639-48-6

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.3389   -1.3117    0.3341 C   0  0  0  0  0
    2.5184   -0.0498    0.2781 C   0  0  0  0  0
    1.2983   -0.0782    0.4277 O   0  0  0  0  0
    3.2088    1.2513    0.0340 C   0  0  0  0  0
    2.4305    2.4061   -0.0932 C   0  0  0  0  0
    3.0313    3.6486   -0.3309 C   0  0  0  0  0
    4.4216    3.7735   -0.4343 C   0  0  0  0  0
    5.1888    2.6052   -0.2984 C   0  0  0  0  0
    4.5969    1.3559   -0.0718 C   0  0  0  0  0
    5.0797    4.9906   -0.6660 N   0  0  0  0  0
    5.7750    5.5010    0.5390 C   0  0  0  0  0
    6.6339    6.7411    0.1927 C   0  0  0  0  0
    5.8909    7.8133   -0.5029 N   0  0  0  0  0
    5.2619    7.2341   -1.7097 C   0  0  0  0  0
    4.3351    6.0383   -1.3936 C   0  0  0  0  0
    4.0436   -1.2693    1.1683 H   0  0  0  0  0
    3.8618   -1.4650   -0.6134 H   0  0  0  0  0
    2.6729   -2.1652    0.4951 H   0  0  0  0  0
    1.3466    2.3492   -0.0090 H   0  0  0  0  0
    2.3818    4.5146   -0.4109 H   0  0  0  0  0
    6.2710    2.6653   -0.3974 H   0  0  0  0  0
    5.2452    0.4895    0.0129 H   0  0  0  0  0
    6.4370    4.7385    0.9669 H   0  0  0  0  0
    5.0362    5.7726    1.3048 H   0  0  0  0  0
    7.0557    7.1536    1.1159 H   0  0  0  0  0
    7.4827    6.4370   -0.4322 H   0  0  0  0  0
    5.1467    8.1343    0.1167 H   0  0  0  0  0
    4.6820    8.0174   -2.2101 H   0  0  0  0  0
    6.0473    6.9243   -2.4104 H   0  0  0  0  0
    3.4899    6.4015   -0.7958 H   0  0  0  0  0
    3.9469    5.6376   -2.3377 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
M  END

>  <Chemical Name>
51639-48-6

>  <PubChem CID>
97269

>  <Formula>
C12H16N2O

>  <Molecular Weight>
204.273000

>  <IUPAC Name>
1-(4-piperazin-1-ylphenyl)ethanone

>  <XlogP>
0.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)C1=CC=C(C=C1)N2CCNCC2

>  <Isomeric SMILES>
CC(=O)C1=CC=C(C=C1)N2CCNCC2

>  <InChI Std. ID>
InChI=1S/C12H16N2O/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3

>  <InChI Key>
KPXVKKBJROCIJB-UHFFFAOYSA-N

