Chem 4 Bromo Phenetole Bcipl

Compound 27
  CheckMol                        TMF02:r0:m0
MF=C8H9BrO MW=201.06
 10 10  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -0.7414   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6127    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.2243   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.7297   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6244   -2.9657   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9308   -2.2125   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2371   -2.9540   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5435   -2.2008   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8498   -2.9422   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  7 01  0  1  0  0
M  END

4-Bromo Phenetole

₹ 0.00 0.00

Chemical Name - 4-Bromo Phenetole
Mol Weight - 201.062
Smiles - CCOc(cc1)ccc1Br
InChI - WVUYYXUATWMVIT-UHFFFAOYSA-N
InChIKey - InChI=1S/C8H9BrO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3

Property Name	Property Value
Mol Name	4-Bromo Phenetole
Molweight	201.062
Monoisotopic Mass	199.983676
Clogp	2.7211
Clogs	-2.768
H Acceptors	1
Total Surface Area	127.91
Relative Psa	0.07818
Polar Surface Area	9.23
Druglikeness	-5.6231
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.8
Molecular Flexibility	0.35748
Molecular Complexity	0.58889
Fragments	1
Non H Atoms	10
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	2
Smiles	CCOc(cc1)ccc1Br
InChIKey	InChI=1S/C8H9BrO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChI	WVUYYXUATWMVIT-UHFFFAOYSA-N

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4-Bromo Phenetole