
 Nifenalol

 32 32  0  0  0  0  0  0  0  0999 V2000
    4.4138   -0.7706   -2.8463 C   0  0  0  0  0
    4.3065   -0.4392   -1.3551 C   0  0  0  0  0
    5.1889   -1.4000   -0.5557 C   0  0  0  0  0
    4.7037    0.9657   -1.1634 N   0  0  0  0  0
    4.3455    1.4770    0.1777 C   0  0  0  0  0
    4.8165    2.9463    0.3237 C   0  0  0  0  0
    4.5740    3.5064    1.7086 C   0  0  0  0  0
    3.6719    4.5665    1.8952 C   0  0  0  0  0
    3.4360    5.0868    3.1709 C   0  0  0  0  0
    4.1052    4.5424    4.2738 C   0  0  0  0  0
    5.0112    3.4891    4.1071 C   0  0  0  0  0
    5.2446    2.9816    2.8269 C   0  0  0  0  0
    3.8563    5.0815    5.6163 N   0  0  0  0  0
    4.4347    4.5444    6.5716 O   0  0  0  0  0
    3.0748    6.0390    5.7168 O   0  0  0  0  0
    6.2153    3.0200    0.0354 O   0  0  0  0  0
    3.7560   -0.1276   -3.4418 H   0  0  0  0  0
    4.1169   -1.8083   -3.0346 H   0  0  0  0  0
    5.4382   -0.6422   -3.2145 H   0  0  0  0  0
    3.2593   -0.5751   -1.0581 H   0  0  0  0  0
    6.2508   -1.2494   -0.7811 H   0  0  0  0  0
    4.9415   -2.4404   -0.7948 H   0  0  0  0  0
    5.0496   -1.2783    0.5228 H   0  0  0  0  0
    4.2257    1.5375   -1.8633 H   0  0  0  0  0
    4.8477    0.8683    0.9367 H   0  0  0  0  0
    3.2636    1.4112    0.3432 H   0  0  0  0  0
    4.3070    3.5650   -0.4251 H   0  0  0  0  0
    3.1525    5.0033    1.0440 H   0  0  0  0  0
    2.7370    5.9127    3.2854 H   0  0  0  0  0
    5.5463    3.0609    4.9522 H   0  0  0  0  0
    5.9688    2.1782    2.6981 H   0  0  0  0  0
    6.3572    2.3458   -0.6596 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 32  1  0  0  0
M  CHG  2  13   1  15  -1
M  END

>  <Chemical Name>
Nifenalol

>  <PubChem CID>
6317

>  <Formula>
C11H16N2O3

>  <Molecular Weight>
224.260000

>  <IUPAC Name>
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol

>  <XlogP>
1.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NCC(C1=CC=C(C=C1)[N+](=O)[O-])O

>  <Isomeric SMILES>
CC(C)NCC(C1=CC=C(C=C1)[N+](=O)[O-])O

>  <InChI Std. ID>
InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3

>  <InChI Key>
UAORFCGRZIGNCI-UHFFFAOYSA-N

