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Compound 358
  CheckMol                        TMF02:r0:m0
MF=C15H23NO4 MW=281.35
 20 21  0  2  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -0.7338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -2.2251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    0.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -2.9588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -2.9588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -0.7101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    1.5386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -4.4501   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -2.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -2.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -2.9352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484   -2.9470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -2.1659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -4.4264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -2.8997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885   -5.1602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6041   -2.1304   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022   -4.3909   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -6.6515   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  1  0  0  0  0
  3  6  1  1  1  0  0
  4  7  1  0  1  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  1  0  0
 10 12  1  0  0  0  0
 11 13  1  6  0  0  0
 12 14  1  0  1  0  0
 12 15  1  0  1  0  0
 14 16  1  0  1  0  0
 15 17  1  0  1  0  0
 16 18  2  0  0  0  0
 16 19  1  0  1  0  0
 17 20  2  0  0  0  0
  7 11  1  0  1  0  0
 17 19  1  0  1  0  0
M  END

Actidione

₹ 0.00 0.00

Chemical Name - Actidione
Mol Weight - 281.351
Smiles - C[C@@H](C[C@@H]1C)C[C@@H]([C@@H](CC(CC(N2)=O)CC2=O)O)C1=O

Property Name	Property Value
Mol Name	Actidione
Molweight	281.351
Monoisotopic Mass	281.162709
Clogp	0.9427
Clogs	-2.688
H Acceptors	5
H Donors	2
Total Surface Area	213.38
Relative Psa	0.29843
Polar Surface Area	83.47
Druglikeness	4.1523
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Shape Index	0.5
Molecular Flexibility	0.49493
Molecular Complexity	0.70898
Fragments	1
Non H Atoms	20
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	4
Rotatable Bonds	3
Rings Closures	2
Small Rings	2
Sp3 Atoms	13
Symmetric Atoms	3
Amides	1
Smiles	C[C@@H](C[C@@H]1C)C[C@@H]([C@@H](CC(CC(N2)=O)CC2=O)O)C1=O
InChIKey	InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9+,11+,12-/m1/s1
InChI	YPHMISFOHDHNIV-LLHIFLOGSA-N

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Actidione