Compound 28
  CheckMol                        TMF02:r0:m0
MF=C11H7NO MW=169.18
 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
    1.2928    0.7709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    1.5300   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    0.7947   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1713    1.5538   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8666   -0.6998   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4641    0.8184   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1594    3.0719   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1594   -1.4470   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4522   -0.6761   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7569    1.5893   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4522    3.8429   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7451    3.1075   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 01  0  2  0  0
  5  8 02  0  1  0  0
  6  9 01  0  1  0  0
  7 10 01  0  1  0  0
  7 11 02  0  1  0  0
  8 12 01  0  1  0  0
 11 13 01  0  1  0  0
  9 10 02  0  1  0  0
 12 13 02  0  1  0  0
M  END

2D Structure

1-Naphthyl isocyanate

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Chemical Name - 1-Naphthyl isocyanate
Mol Weight - 169.183
Smiles - O=C=Nc1cccc2ccccc12

Property Name	Property Value
Mol Name	1-Naphthyl isocyanate
Molweight	169.183
Monoisotopic Mass	169.052764
Clogp	2.2681
Clogs	-3.454
H Acceptors	2
Total Surface Area	138.18
Relative Psa	0.17767
Polar Surface Area	29.43
Druglikeness	-7.1642
Mutagenic	high
Tumorigenic	high
Reproductive Effective	low
Irritant	low
Shape Index	0.61538
Molecular Flexibility	0.23997
Molecular Complexity	0.62054
Fragments	1
Non H Atoms	13
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	1
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Smiles	O=C=Nc1cccc2ccccc12
InChIKey	InChI=1S/C11H7NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
InChI	BDQNKCYCTYYMAA-UHFFFAOYSA-N

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1 — 1-Naphthyl isocyanate | 2 — 1-Naphthyl isocyanate