Chem 3 Acetoxyflavone Dsrpl

Compound 381
  CheckMol                        TMF02:r0:m0
MF=C17H12O4 MW=280.28
 21 23  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079    0.7541   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3197    2.2624   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6159    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0165   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    3.0165   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9238    0.7777   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6277   -1.4729   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2490    2.2860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    2.2860   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6395    4.5248   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2318    0.0471   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9356   -2.2035   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2372    0.8013   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    3.0401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551    5.2789   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9474    5.2789   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2436   -1.4376   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3669    6.7872   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9592    6.7872   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6748    7.5413   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3 01  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 02  0  1  0  0
  4  7 02  0  2  0  0
  4  8 01  0  1  0  0
  5  9  1  0  0  0  0
  6 10 01  0  1  0  0
  6 11  1  0  0  0  0
  7 12 01  0  1  0  0
  8 13 02  0  1  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16 02  0  1  0  0
 11 17 01  0  1  0  0
 12 18 02  0  1  0  0
 16 19 01  0  1  0  0
 17 20 02  0  1  0  0
 19 21 02  0  1  0  0
  7 10 01  0  1  0  0
 13 18 01  0  1  0  0
 20 21 01  0  1  0  0
M  END

3-Acetoxyflavone

₹ 0.00 0.00

Chemical Name - 3-Acetoxyflavone
Mol Weight - 280.278
Smiles - CC(OC1=C(c2ccccc2)Oc(cccc2)c2C1=O)=O

Property Name	Property Value
Mol Name	3-Acetoxyflavone
Molweight	280.278
Monoisotopic Mass	280.07356
Clogp	3.3576
Clogs	-4.085
H Acceptors	4
Total Surface Area	210.2
Relative Psa	0.21922
Polar Surface Area	52.6
Druglikeness	-0.14064
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.47619
Molecular Flexibility	0.32815
Molecular Complexity	0.83603
Fragments	1
Non H Atoms	21
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	3
Symmetric Atoms	2
Smiles	CC(OC1=C(c2ccccc2)Oc(cccc2)c2C1=O)=O
InChIKey	InChI=1S/C17H12O4/c1-11(18)20-17-15(19)13-9-5-6-10-14(13)21-16(17)12-7-3-2-4-8-12/h2-10H,1H3
InChI	NCHSTTAWIMAJHU-UHFFFAOYSA-N

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3-Acetoxyflavone