Chem 2 Oxo 2h Chromene 3 Carbonitrile Dsrpl

Compound 231
  CheckMol                        TMF02:r0:m0
MF=C10H5NO2 MW=171.16
 13 14  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -0.7314   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.0354   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3213   -2.2179   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9286   -0.6961   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.9612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -2.9494   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9404   -2.1825   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2381    0.0708   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2505   -3.7044   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499   -2.9140   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5476   -0.6607   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5594   -2.1471   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3 01  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6  1  0  0  0  0
  4  7 02  0  1  0  0
  5  8 02  0  2  0  0
  5  9 01  0  1  0  0
  6 10  3  0  0  0  0
  8 11 01  0  1  0  0
  9 12 02  0  1  0  0
 11 13 02  0  1  0  0
  7  8 01  0  1  0  0
 12 13 01  0  1  0  0
M  END

2-oxo-2H-chromene-3-carbonitrile

₹ 0.00 0.00

Chemical Name - 2-oxo-2H-chromene-3-carbonitrile
Mol Weight - 171.155
Smiles - N#CC1=Cc(cccc2)c2OC1=O

Property Name	Property Value
Mol Name	2-oxo-2H-chromene-3-carbonitrile
Molweight	171.155
Monoisotopic Mass	171.032029
Clogp	1.1832
Clogs	-2.642
H Acceptors	3
Total Surface Area	133.93
Relative Psa	0.27328
Polar Surface Area	50.09
Druglikeness	-4.2083
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	high
Shape Index	0.61538
Molecular Flexibility	0.15949
Molecular Complexity	0.69203
Fragments	1
Non H Atoms	13
Non Ch Atoms	3
Electronegative Atoms	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	1
Smiles	N#CC1=Cc(cccc2)c2OC1=O
InChIKey	InChI=1S/C10H5NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H
InChI	QKJALQPLNMEDAV-UHFFFAOYSA-N

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1 - 2-oxo-2H-chromene-3-carbonitrile
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2-oxo-2H-chromene-3-carbonitrile