Compound 58
  CheckMol                        TMF02:r0:m0
MF=C9H6O2 MW=146.15
 11 12  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    0.7565   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2767    2.2696   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
    2.5770    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5651    3.0262   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8655    0.7684   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8536    2.2933   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5533    4.5392   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1421    3.0498   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8418    5.3076   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1303    4.5629   -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 02  0  1  0  0
  5  7 02  0  2  0  0
  5  8 01  0  1  0  0
  7  9 01  0  1  0  0
  8 10 02  0  1  0  0
  9 11 02  0  1  0  0
  6  7 01  0  1  0  0
 10 11 01  0  1  0  0
M  END

2D Structure

Coumarin

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Chemical Name - Coumarin
Mol Weight - 146.145
Smiles - O=C1Oc(cccc2)c2C=C1

Property Name	Property Value
Mol Name	Coumarin
Molweight	146.145
Monoisotopic Mass	146.03678
Clogp	1.4974
Clogs	-2.37
H Acceptors	2
Total Surface Area	114.01
Relative Psa	0.20209
Polar Surface Area	26.3
Druglikeness	-3.3182
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Shape Index	0.63636
Molecular Flexibility	0.17014
Molecular Complexity	0.67959
Fragments	1
Non H Atoms	11
Non Ch Atoms	2
Electronegative Atoms	2
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	1
Smiles	O=C1Oc(cccc2)c2C=C1
InChIKey	InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChI	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

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1 — Coumarin | 2 — Coumarin