Chem 5 Bromo 2 Benzoxazolinone Ncc

Compound 83
  CheckMol                        TMF02:r0:m0
MF=C7H4BrNO2 MW=214.02
 11 12  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.2881   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2807   -1.2763   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0236   -2.5761   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.0488   -2.5643   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.7917   -3.8642   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.5260   -2.8598   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3043   -3.8524   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6914   -4.3369   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.3206   -4.9514   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -6.0031   -5.0814   -0.0000 O   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 01  0  1  0  0
  5  8 02  0  2  0  0
  7  9 01  0  1  0  0
  8 10 01  0  1  0  0
  9 11  2  0  0  0  0
  6  8 01  0  1  0  0
  9 10 01  0  1  0  0
M  END

5-bromo-2-benzoxazolinone

₹ 0.00 0.00

Chemical Name - 5-bromo-2-benzoxazolinone
Mol Weight - 214.018
Smiles - O=C1Oc(ccc(Br)c2)c2N1
InChI - DMHTZWJRUUOALC-UHFFFAOYSA-N
InChIKey - InChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

Property Name	Property Value
Mol Name	5-bromo-2-benzoxazolinone
Molweight	214.018
Monoisotopic Mass	212.94254
Clogp	1.8268
Clogs	-3.35
H Acceptors	3
H Donors	1
Total Surface Area	117.6
Relative Psa	0.29337
Polar Surface Area	38.33
Druglikeness	-11.085
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.63636
Molecular Complexity	0.72824
Fragments	1
Non H Atoms	11
Non Ch Atoms	4
Electronegative Atoms	4
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	1
Amides	1
Smiles	O=C1Oc(ccc(Br)c2)c2N1
InChIKey	InChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChI	DMHTZWJRUUOALC-UHFFFAOYSA-N

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5-bromo-2-benzoxazolinone