
 NSC157267

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.2093   -0.2011   -2.5629 C   0  0  0  0  0
    6.3075   -1.0028   -1.2710 C   0  0  0  0  0
    5.7636   -0.2355   -0.0567 C   0  0  0  0  0
    5.7335   -1.1549    1.1851 C   0  0  0  0  0
    5.0593   -0.5742    2.2999 O   0  0  0  0  0
    6.5715    0.9610    0.1929 N   0  0  0  0  0
    6.0842    2.0338    0.8954 C   0  0  0  0  0
    4.9529    2.0740    1.3621 O   0  0  0  0  0
    7.0755    3.1223    1.0622 C   0  0  0  0  0
    6.7432    4.2301    1.7428 C   0  0  0  0  0
    7.6525    5.3653    1.9493 C   0  0  0  0  0
    7.1222    6.6629    1.9736 C   0  0  0  0  0
    7.9517    7.7681    2.1888 C   0  0  0  0  0
    9.3158    7.5797    2.3932 C   0  0  0  0  0
    9.8563    6.2966    2.3919 C   0  0  0  0  0
    9.0255    5.1924    2.1775 C   0  0  0  0  0
   10.3385    8.9375    2.6565 Cl  0  0  0  0  0
    6.5743   -0.7979   -3.4052 H   0  0  0  0  0
    6.8108    0.7124   -2.5160 H   0  0  0  0  0
    5.1717    0.0799   -2.7713 H   0  0  0  0  0
    7.3552   -1.2818   -1.1046 H   0  0  0  0  0
    5.7432   -1.9340   -1.4008 H   0  0  0  0  0
    4.7388    0.0997   -0.2609 H   0  0  0  0  0
    6.7508   -1.4069    1.5055 H   0  0  0  0  0
    5.2119   -2.0894    0.9523 H   0  0  0  0  0
    4.8176    0.3489    2.0727 H   0  0  0  0  0
    7.5542    0.9285   -0.0423 H   0  0  0  0  0
    8.0500    2.9979    0.6090 H   0  0  0  0  0
    5.7422    4.3379    2.1582 H   0  0  0  0  0
    6.0578    6.8264    1.8166 H   0  0  0  0  0
    7.5257    8.7674    2.1971 H   0  0  0  0  0
   10.9191    6.1460    2.5640 H   0  0  0  0  0
    9.4652    4.1983    2.2052 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
M  END

>  <Chemical Name>
NSC157267

>  <PubChem CID>
6310476

>  <Formula>
C13H16ClNO2

>  <Molecular Weight>
253.726000

>  <IUPAC Name>
(E)-3-(4-chlorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC(CO)NC(=O)C=CC1=CC=C(C=C1)Cl

>  <Isomeric SMILES>
CCC(CO)NC(=O)/C=C/C1=CC=C(C=C1)Cl

>  <InChI Std. ID>
InChI=1S/C13H16ClNO2/c1-2-12(9-16)15-13(17)8-5-10-3-6-11(14)7-4-10/h3-8,12,16H,2,9H2,1H3,(H,15,17)/b8-5+

>  <InChI Key>
PRRQIMZFWXXIRY-VMPITWQZSA-N

