Chem 110 Phenanthroline Monohydrate

Compound 131
  CheckMol                        TMF02:r0:m0
MF=C12H10N2O MW=198.22
 15 16  0  6  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327    1.6052   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1429    0.8616   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8445    3.1160   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1547   -0.6256   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4530    1.6170   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1547    3.8714   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8681   -1.3574   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4648   -1.3692   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.7632    0.8734   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4648    3.1278   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8799   -2.8445   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.7750   -0.6138   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4766   -2.8563   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1901   -3.5881   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  2  3 01  0  1  0  0
  2  4 02  0  1  0  0
  3  5 02  0  1  0  0
  3  6 01  0  2  0  0
  4  7 01  0  1  0  0
  5  8 01  0  1  0  0
  5  9 01  0  2  0  0
  6 10 02  0  1  0  0
  6 11 01  0  1  0  0
  8 12 02  0  1  0  0
  9 13 02  0  1  0  0
  9 14 01  0  1  0  0
 12 15 01  0  1  0  0
  7 11 02  0  1  0  0
 10 13 01  0  1  0  0
 14 15 02  0  1  0  0
M  END

1,10-Phenanthroline monohydrate

₹ 0.00 0.00

Chemical Name - 1,10-Phenanthroline monohydrate
Mol Weight - 180.21
Smiles - c1cc2ccc(cccn3)c3c2nc1.O

Property Name	Property Value
Mol Name	1,10-Phenanthroline monohydrate
Molweight	180.21
Monoisotopic Mass	180.068748
Clogp	2.2916
Clogs	-3.028
H Acceptors	2
Total Surface Area	139.98
Relative Psa	0.15674
Polar Surface Area	25.78
Druglikeness	-1.8447
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.57143
Molecular Complexity	0.71675
Fragments	2
Non H Atoms	14
Non Ch Atoms	2
Electronegative Atoms	2
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	14
Symmetric Atoms	7
Aromatic Nitrogens	2
Smiles	c1cc2ccc(cccn3)c3c2nc1.O
InChIKey	InChI=1S/C12H8N2.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;1H2
InChI	PPQJCISYYXZCAE-UHFFFAOYSA-N

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1,10-Phenanthroline monohydrate