Chem 5 Benzod13dioxol 5 Ylisoxazole 3 Carboxylicacid Dsrpl

Compound 344
  CheckMol                        TMF02:r0:m0
MF=C11H7NO5 MW=233.18
 17 19  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -2.2421   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -2.2421   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.4235   -3.7249   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.6454   -1.6133   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8827   -4.0215   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
    3.6419   -2.7166   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1247   -2.5505   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.7297   -1.1626   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.0026   -3.7605   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.2126   -0.9965   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.4854   -3.5944   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.0904    0.2373   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904   -2.2065   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.5139   -0.2135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139   -1.7320   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  6  8 02  0  1  0  0
  8  9  1  0  0  0  0
  9 10 02  0  1  0  0
  9 11 01  0  1  0  0
 10 12 01  0  1  0  0
 11 13 02  0  1  0  0
 12 14  1  0  1  0  0
 12 15 02  0  2  0  0
 14 16  1  0  1  0  0
 15 17  1  0  1  0  0
  7  8 01  0  1  0  0
 13 15 01  0  1  0  0
 16 17  1  0  1  0  0
M  END

5-(benzo[d][1,3]dioxol-5-yl)isoxazole-3-carboxylic

₹ 0.00 0.00

Chemical Name - 5-(benzo[d][1,3]dioxol-5-yl)isoxazole-3-carboxylicacid
Mol Weight - 233.179
Smiles - OC(c1noc(-c(cc2)cc3c2OCO3)c1)=O

Property Name	Property Value
Mol Name	5-(benzo[d][1,3]dioxol-5-yl)isoxazole-3-carboxylicacid
Molweight	233.179
Monoisotopic Mass	233.032424
Clogp	1.4706
Clogs	-3.239
H Acceptors	6
H Donors	1
Total Surface Area	165.83
Relative Psa	0.42948
Polar Surface Area	81.79
Druglikeness	1.7239
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.58824
Molecular Flexibility	0.34238
Molecular Complexity	0.74577
Fragments	1
Non H Atoms	17
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	2
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	4
Aromatic Nitrogens	1
Acidic Oxygens	1
Smiles	OC(c1noc(-c(cc2)cc3c2OCO3)c1)=O
InChIKey	InChI=1S/C11H7NO5/c13-11(14)7-4-9(17-12-7)6-1-2-8-10(3-6)16-5-15-8/h1-4H,5H2,(H,13,14)
InChI	QJHNOWCMLRIBJY-UHFFFAOYSA-N

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1 - 5-(benzo[d][1,3]dioxol-5-yl)isoxazole-3-carboxylicacid
2 - 5-(benzo[d][1,3]dioxol-5-yl)isoxazole-3-carboxylicacid

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5-(benzo[d][1,3]dioxol-5-yl)isoxazole-3-carboxylic