Chem Bromochlorophene Bcipl

Compound 75
  CheckMol                        TMF02:r0:m0
MF=C13H8Br2Cl2O2 MW=426.92
 19 20  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -0.7429   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6179    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3207   -2.2287   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6297    1.5212   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -0.7193   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6297   -2.9599   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9386   -2.2052   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2358    0.0354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -4.4457   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447   -0.6957   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5565   -2.1816   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8536    0.0708   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2711   -2.9245   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8654   -2.9127   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1626   -0.6604   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8772   -4.3985   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -9.1744   -2.1580   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.4715    0.1061   -0.0000 Cl  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  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  6  8 02  0  1  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12 02  0  1  0  0
 11 13 01  0  1  0  0
 12 14  1  0  0  0  0
 12 15 01  0  1  0  0
 13 16 02  0  1  0  0
 15 17  1  0  0  0  0
 15 18 02  0  1  0  0
 16 19  1  0  0  0  0
  7  8 01  0  1  0  0
 16 18 01  0  1  0  0
M  END

Bromochlorophene

₹ 0.00 0.00

Chemical Name - Bromochlorophene
Mol Weight - 426.919
Smiles - Oc(c(Br)c1)c(Cc2cc(Cl)cc(Br)c2O)cc1Cl
InChI - TYBHZVUFOINFDV-UHFFFAOYSA-N
InChIKey - InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2

Property Name	Property Value
Mol Name	Bromochlorophene
Molweight	426.919
Monoisotopic Mass	423.826806
Clogp	5.4465
Clogs	-5.875
H Acceptors	2
H Donors	2
Total Surface Area	227.58
Relative Psa	0.11512
Polar Surface Area	40.46
Druglikeness	-3.8252
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.47368
Molecular Flexibility	0.4193
Molecular Complexity	0.77436
Fragments	1
Non H Atoms	19
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	3
Symmetric Atoms	9
Smiles	Oc(c(Br)c1)c(Cc2cc(Cl)cc(Br)c2O)cc1Cl
InChIKey	InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2
InChI	TYBHZVUFOINFDV-UHFFFAOYSA-N

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Bromochlorophene