Chem 5 Bromo 4 Methylisoquinoline Dsrpl

Compound 195
  CheckMol                        TMF02:r0:m0
MF=C10H8BrN MW=222.08
 12 13  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.7294   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6118    0.0353   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.2118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9176   -0.6941   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6235    1.5412   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6235   -2.9412   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2235    0.0706   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9294   -2.1765   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9294    2.3059   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3412    2.2941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2353    1.5765   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 01  0  1  0  0
  2  4 02  0  1  0  0
  3  5 01  0  2  0  0
  3  6 02  0  1  0  0
  4  7 01  0  1  0  0
  5  8 02  0  1  0  0
  5  9 01  0  1  0  0
  6 10 01  0  1  0  0
  6 11  1  0  0  0  0
  8 12 01  0  1  0  0
  7  9 02  0  1  0  0
 10 12 02  0  1  0  0
M  END

5-Bromo-4-methylisoquinoline

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Chemical Name - 5-Bromo-4-methylisoquinoline
Mol Weight - 222.085
Smiles - Cc1c2c(Br)cccc2cnc1

Property Name	Property Value
Mol Name	5-Bromo-4-methylisoquinoline
Molweight	222.085
Monoisotopic Mass	220.98401
Clogp	2.9222
Clogs	-3.605
H Acceptors	1
Total Surface Area	137.51
Relative Psa	0.079776
Polar Surface Area	12.89
Druglikeness	-3.785
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecular Complexity	0.74811
Fragments	1
Non H Atoms	12
Non Ch Atoms	2
Electronegative Atoms	2
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Sp3 Atoms	1
Aromatic Nitrogens	1
Smiles	Cc1c2c(Br)cccc2cnc1
InChIKey	InChI=1S/C10H8BrN/c1-7-5-12-6-8-3-2-4-9(11)10(7)8/h2-6H,1H3
InChI	TYIXPGHNBIZJTL-UHFFFAOYSA-N

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5-Bromo-4-methylisoquinoline