Chem 3 Nitro Propiophenone Clarion

Compound 18
  CheckMol                        TMF02:r0:m0
MF=C9H9NO3 MW=179.18
 13 13  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -0.7304   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -2.2148   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230   -0.7068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2306    0.0471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424    1.5551   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -0.6833   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8460    0.0825   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5501   -2.1677   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1536   -0.6479   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8578   -2.8981   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1654   -2.1323   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9 02  0  1  0  0
  8 10 01  0  1  0  0
  9 11 01  0  1  0  0
 10 12 02  0  1  0  0
 11 13 02  0  1  0  0
 12 13 01  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  END

3-Nitro Propiophenone

₹ 0.00 0.00

Chemical Name - 3-Nitro Propiophenone
Mol Weight - 179.174
Smiles - [O-][N+](CCC(c1ccccc1)=O)=O

Property Name	Property Value
Mol Name	3-Nitro Propiophenone
Molweight	179.174
Monoisotopic Mass	179.058244
Clogp	0.4534
Clogs	-2.49
H Acceptors	4
Total Surface Area	142.2
Relative Psa	0.30563
Polar Surface Area	62.89
Druglikeness	-5.8862
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.69231
Molecular Flexibility	0.5919
Molecular Complexity	0.53648
Fragments	1
Non H Atoms	13
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	4
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	2
Acidic Oxygens	1
Smiles	[O-][N+](CCC(c1ccccc1)=O)=O
InChIKey	InChI=1S/C9H9NO3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2
InChI	PMBFWZPQKKUBSU-UHFFFAOYSA-N

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3-Nitro Propiophenone